Molecule FYI-1009494

A

Molecule Summary:

ID: FYI-1009494
Names: SITAGLIPTIN;
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N

Received at FYIcenter.com on: 2024-05-12

Molecule ID: FYI-1009494 Edit

Molecule Names: SITAGLIPTIN;

Molecule Structure InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N

Molecule Structure SMILES String: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N

Download SDF Download SVG Structure in 2D SDF:

FYI-1009494
FYIcenter.com

 43 45  0     1  0  0  0  0  0999 V2000
   12.8677    1.8417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2278    3.1029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9666    2.4630    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6065   -0.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901    0.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3291   -0.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009494-3D
FYIcenter.com

 43 45  0     1  0  0  0  0  0999 V2000
    6.4145   -1.8083    0.9242 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7679   -0.2564    0.2267 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769   -1.2917   -1.1931 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465   -2.0654   -0.0828 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4661    1.3359    0.6517 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9114   -1.3217    0.1938 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062   -1.0701   -1.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    0.0290   -0.1129 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280   -0.0016    0.1363 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611    2.1058    0.6414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709    2.4476   -1.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155    1.5254    0.5634 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251   -1.2230    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713   -1.2427   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894    1.2812    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    1.1711    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749    1.2894   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1250   -0.0281   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
$$$$

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2024-05-16, 175👍, 0💬