ISDA: 9r32

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JCT

IUPAC Name: 2-azanyl-6-[[(1~{S},3~{S})-1-oxidanyl-3-(trifluoromethyl)cyclohexyl]methyl]-4-(trifluoromethyl)-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1c2cncnc2CN1CC1CCCCC1

InChI: InChI=1S/C13H17N3O/c17-13-11-6-14-9-15-12(11)8-16(13)7-10-4-2-1-3-5-10/h6,9-10H,1-5,7-8H2

InChI Key: CGJVLRIVGWPLBU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H16 F6 N4 O2

Molecular weight: 398.304

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-azanyl-6-[[(1~{S},3~{S})-1-oxidanyl-3-(trifluoromethyl)cyclohexyl]methyl]-4-(trifluoromethyl)-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H16F6N4O2/c16-14(17,18)7-2-1-3-13(27,4-7)6-25-5-8-9(11(25)26)10(15(19,20)21)24-12(22)23-8/h7,27H,1-6H2,(H2,22,23,24)/t7?,13-/m0/s1
InChIKey	InChI	1.06	KSXSRFAOWTXFDC-GRSHUZJTSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc2CN(C[C@]3(O)CCC[C@@H](C3)C(F)(F)F)C(=O)c2c(n1)C(F)(F)F
SMILES	CACTVS	3.385	Nc1nc2CN(C[C]3(O)CCC[CH](C3)C(F)(F)F)C(=O)c2c(n1)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1C[C@@H](C[C@@](C1)(CN2Cc3c(c(nc(n3)N)C(F)(F)F)C2=O)O)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	C1CC(CC(C1)(CN2Cc3c(c(nc(n3)N)C(F)(F)F)C2=O)O)C(F)(F)F