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Summary Geometry Related PDB entries

A1AWT

Summary

Name:	2-methoxy-N-(6-{4-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)pyridine-3-carboxamide
Formula:	C17 H15 F3 N6 O2
Formal charge:	0
Formula weight:	392.335 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-methoxy-N-(6-{4-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)pyridine-3-carboxamide
OpenEye OEToolkits	2.0.7	2-methoxy-~{N}-[6-[4-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-yl]pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)C(C)n1cnnc1c1cccc(NC(=O)c2cccnc2OC)n1
InChI	InChI	1.06	InChI=1S/C17H15F3N6O2/c1-10(17(18,19)20)26-9-22-25-14(26)12-6-3-7-13(23-12)24-15(27)11-5-4-8-21-16(11)28-2/h3-10H,1-2H3,(H,23,24,27)/t10-/m0/s1
InChIKey	InChI	1.06	WLEICJLPZWEFTH-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ncccc1C(=O)Nc2cccc(n2)c3nncn3[C@@H](C)C(F)(F)F
SMILES	CACTVS	3.385	COc1ncccc1C(=O)Nc2cccc(n2)c3nncn3[CH](C)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](C(F)(F)F)n1cnnc1c2cccc(n2)NC(=O)c3cccnc3OC
SMILES	OpenEye OEToolkits	2.0.7	CC(C(F)(F)F)n1cnnc1c2cccc(n2)NC(=O)c3cccnc3OC

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