ISDA: 9YBW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CUA

IUPAC Name: (2M)-2'-(morpholin-4-yl)-6-oxo-4-(trifluoromethyl)-1,6-dihydro[2,3'-bipyridine]-5-carbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cccc(-c2cccnc2N2CCOCC2)[nH]1

InChI: InChI=1S/C14H15N3O2/c18-13-5-1-4-12(16-13)11-3-2-6-15-14(11)17-7-9-19-10-8-17/h1-6H,7-10H2,(H,16,18)

InChI Key: TVWJZSXMATWXGF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H13 F3 N4 O2

Molecular weight: 350.295

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
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