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Summary Geometry Related PDB entries

A1B6Y

Summary

Name:	2-amino-3-methyl-N-(2-methylpropyl)-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}quinoline-6-carboxamide
Formula:	C22 H23 F3 N4 O
Formal charge:	0
Formula weight:	416.439 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	2-amino-3-methyl-N-(2-methylpropyl)-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}quinoline-6-carboxamide
OpenEye OEToolkits	3.1.0.0	2-azanyl-3-methyl-~{N}-(2-methylpropyl)-~{N}-[[5-(trifluoromethyl)pyridin-2-yl]methyl]quinoline-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc2cc(ccc2nc1N)C(=O)N(CC(C)C)Cc1ccc(cn1)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C22H23F3N4O/c1-13(2)11-29(12-18-6-5-17(10-27-18)22(23,24)25)21(30)15-4-7-19-16(9-15)8-14(3)20(26)28-19/h4-10,13H,11-12H2,1-3H3,(H2,26,28)
InChIKey	InChI	1.06	CSGBHAZUAYOHGC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CN(Cc1ccc(cn1)C(F)(F)F)C(=O)c2ccc3nc(N)c(C)cc3c2
SMILES	CACTVS	3.385	CC(C)CN(Cc1ccc(cn1)C(F)(F)F)C(=O)c2ccc3nc(N)c(C)cc3c2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc2cc(ccc2nc1N)C(=O)N(Cc3ccc(cn3)C(F)(F)F)CC(C)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc2cc(ccc2nc1N)C(=O)N(Cc3ccc(cn3)C(F)(F)F)CC(C)C

251801

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