Molecule FYI-1013844

A

Molecule Summary:

ID: FYI-1013844
Names:
InChIKey: AAXISJQAYOEOOZ-NEPJUHHUSA-N
SMILES: C=[N+2]24#[C+2]([C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1CC)=CN=C2C=Nc3[nH]ccc34

Received at FYIcenter.com on: 2025-02-04

Molecule ID: FYI-1013844 Edit

Molecule Structure InChIKey: AAXISJQAYOEOOZ-NEPJUHHUSA-N

Molecule Structure SMILES String: C=[N+2]24#[C+2]([C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1CC)=CN=C2C=Nc3[nH]ccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1013844
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.9301    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615    0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5525    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158    2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    4.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853    3.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8316    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    1.6835    0.0000 C   0  2  0  0  0  0  0  0  0  0  0  0
    8.1903    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5597    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2597    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3230    2.2529    0.0000 N   0  2  0  0  0  0  0  0  0  0  0  0
    9.7556    3.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1249    3.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714    5.2678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9923    5.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0556    4.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0618    2.8350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6291    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    5.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    6.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    5.4922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    6.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    6.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386    8.3098    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    5.5251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6020    2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8 12  3  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 12 28  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013844-3D
FYIcenter.com

 49 52  0  0  1  0  0  0  0  0999 V2000
    3.6129    4.4856    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    5.0157    0.2960 N   0  2  0  0  0  0  0  0  0  0  0  0
    5.6617    4.0323    0.2825 C   0  2  0  0  0  0  0  0  0  0  0  0
    6.1731    3.1020   -0.8065 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6495    4.0214   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0919    4.1745   -1.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8281    5.0513   -2.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2916    5.8767   -3.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1778    4.8981   -2.4989 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0806    5.7973   -3.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4110    7.0954   -2.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7048    7.2073   -1.3257 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7218    7.1156   -2.1327 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1639    8.1876   -3.2262 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6515    3.1420   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4856    2.1929   -0.6976 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9412    1.2764    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9979    0.1719    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    4.2945    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546    5.5710    1.8601 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406    6.0634    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    7.4008    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    7.8208   -0.7376 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    7.0257   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550    7.5974   -1.9122 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    6.8643   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    5.6677   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953    5.7371   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982    5.0041    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570    3.5104    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    2.4678   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    5.0124   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696    3.5420   -2.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5534    4.4916   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6448    6.0247   -4.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0012    5.2286   -3.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0452    3.6165   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4719    2.6253   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    1.5295   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8602    0.7753    0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2660    1.8372    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187   -0.3676   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632    0.5657    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5323   -0.5551    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2485    3.7775    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5214    7.9370    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    8.5614   -2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    7.2822   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549    4.9320   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  3  0  0  0  0
  2 21  1  0  0  0  0
  2 28  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4  3  1  0  0  0  0
  4 31  1  6  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  6  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
$$$$

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