ISDA: 9R3R

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JC9

IUPAC Name: 6-azanyl-2-[[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]methyl]-4-(trifluoromethyl)-1~{H}-pyrrolo[3,4-c]pyridin-3-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1c2cnccc2CN1CC1CCCCC1

InChI: InChI=1S/C14H18N2O/c17-14-13-8-15-7-6-12(13)10-16(14)9-11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2

InChI Key: NOXMZZIXCPPGNR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H16 F5 N3 O2

Molecular weight: 365.298

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-azanyl-2-[[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]methyl]-4-(trifluoromethyl)-1~{H}-pyrrolo[3,4-c]pyridin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H16F5N3O2/c16-14(17)3-1-13(25,2-4-14)7-23-6-8-5-9(21)22-11(15(18,19)20)10(8)12(23)24/h5,25H,1-4,6-7H2,(H2,21,22)
InChIKey	InChI	1.06	LJGIAQIIBXZJKD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cc2CN(CC3(O)CCC(F)(F)CC3)C(=O)c2c(n1)C(F)(F)F
SMILES	CACTVS	3.385	Nc1cc2CN(CC3(O)CCC(F)(F)CC3)C(=O)c2c(n1)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c2c(c(nc1N)C(F)(F)F)C(=O)N(C2)CC3(CCC(CC3)(F)F)O
SMILES	OpenEye OEToolkits	2.0.7	c1c2c(c(nc1N)C(F)(F)F)C(=O)N(C2)CC3(CCC(CC3)(F)F)O