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Summary Geometry Related PDB entries

A1CUA

Summary

Name:	(2M)-2'-(morpholin-4-yl)-6-oxo-4-(trifluoromethyl)-1,6-dihydro[2,3'-bipyridine]-5-carbonitrile
Formula:	C16 H13 F3 N4 O2
Formal charge:	0
Formula weight:	350.295 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2M)-2'-(morpholin-4-yl)-6-oxo-4-(trifluoromethyl)-1,6-dihydro[2,3'-bipyridine]-5-carbonitrile
OpenEye OEToolkits	3.1.0.0	6-(2-morpholin-4-ylpyridin-3-yl)-2-oxidanylidene-4-(trifluoromethyl)-1~{H}-pyridine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)C=1C=C(NC(=O)C=1C#N)c1cccnc1N1CCOCC1
InChI	InChI	1.06	InChI=1S/C16H13F3N4O2/c17-16(18,19)12-8-13(22-15(24)11(12)9-20)10-2-1-3-21-14(10)23-4-6-25-7-5-23/h1-3,8H,4-7H2,(H,22,24)
InChIKey	InChI	1.06	LVDXFNSWLHIFKB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)C1=C(C#N)C(=O)NC(=C1)c2cccnc2N3CCOCC3
SMILES	CACTVS	3.385	FC(F)(F)C1=C(C#N)C(=O)NC(=C1)c2cccnc2N3CCOCC3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(nc1)N2CCOCC2)C3=CC(=C(C(=O)N3)C#N)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(nc1)N2CCOCC2)C3=CC(=C(C(=O)N3)C#N)C(F)(F)F

258009

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