A92

2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimidazole-7-carboxamide

Created:	2010-01-21
Last modified:	2011-06-04

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1 entries where A92 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	1
Bond Count	47
Aromatic Bond Count	17

2D diagram of A92

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Chemical Component Summary
Name	2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimidazole-7-carboxamide
Systematic Name (OpenEye OEToolkits)	2-[2-fluoro-4-[(2S)-piperidin-2-yl]phenyl]-3H-benzimidazole-4-carboxamide
Formula	C₁₉ H₁₉ F N₄ O
Molecular Weight	338.379
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	NC(=O)c1cccc2nc([nH]c12)c3ccc(cc3F)[CH]4CCCCN4
SMILES	OpenEye OEToolkits	1.7.0	c1cc(c2c(c1)nc([nH]2)c3ccc(cc3F)C4CCCCN4)C(=O)N
Canonical SMILES	CACTVS	3.352	NC(=O)c1cccc2nc([nH]c12)c3ccc(cc3F)[C@@H]4CCCCN4
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(c2c(c1)nc([nH]2)c3ccc(cc3F)[C@@H]4CCCCN4)C(=O)N
InChI	InChI	1.03	InChI=1S/C19H19FN4O/c20-14-10-11(15-5-1-2-9-22-15)7-8-12(14)19-23-16-6-3-4-13(18(21)25)17(16)24-19/h3-4,6-8,10,15,22H,1-2,5,9H2,(H2,21,25)(H,23,24)/t15-/m0/s1
InChIKey	InChI	1.03	LGVIXHMVSRYWJL-HNNXBMFYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1089125
PubChem	46173035
ChEMBL	CHEMBL1089125

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.