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Summary Geometry Related PDB entries

A1DMF

Summary

Name:	2-[4-(2-azanyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]-~{N}-(2-fluoranyl-4-methyl-phenyl)ethanamide
Formula:	C18 H16 F N7 O
Formal charge:	0
Formula weight:	365.364 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	2-{(4P)-4-[(4R)-2-amino[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazol-1-yl}-N-(2-fluoro-4-methylphenyl)acetamide
OpenEye OEToolkits	3.1.0.0	2-[4-(2-azanyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazol-1-yl]-~{N}-(2-fluoranyl-4-methyl-phenyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1ccc(NC(=O)Cn2cc(cn2)c2ccn3nc(N)nc3c2)c(F)c1
InChI	InChI	1.06	InChI=1S/C18H16FN7O/c1-11-2-3-15(14(19)6-11)22-17(27)10-25-9-13(8-21-25)12-4-5-26-16(7-12)23-18(20)24-26/h2-9H,10H2,1H3,(H2,20,24)(H,22,27)
InChIKey	InChI	1.06	KVOZIOCJMCXIMR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(NC(=O)Cn2cc(cn2)c3ccn4nc(N)nc4c3)c(F)c1
SMILES	CACTVS	3.385	Cc1ccc(NC(=O)Cn2cc(cn2)c3ccn4nc(N)nc4c3)c(F)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc(c(c1)F)NC(=O)Cn2cc(cn2)c3ccn4c(c3)nc(n4)N
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(c(c1)F)NC(=O)Cn2cc(cn2)c3ccn4c(c3)nc(n4)N

260896

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