ISDA: 9R3G

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JC4

IUPAC Name: 2-azanyl-6-[[(1~{R},3~{S})-1-[2-(1,7-diazaspiro[3.5]nonan-7-yl)ethyl]-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=C1c2cncnc2CN1CC1(CCN2CCC3(CCN3)CC2)CCCCC1

InChI: InChI=1S/C22H33N5O/c28-20-18-14-23-17-24-19(18)15-27(20)16-21(4-2-1-3-5-21)7-11-26-12-8-22(9-13-26)6-10-25-22/h14,17,25H,1-13,15-16H2

InChI Key: XNMIYCCKIKMISQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H32 F6 N6 O

Molecular weight: 534.541

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 37

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-azanyl-6-[[(1~{R},3~{S})-1-[2-(1,7-diazaspiro[3.5]nonan-7-yl)ethyl]-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/C24H32F6N6O/c25-23(26,27)15-2-1-3-21(12-15,5-9-35-10-6-22(7-11-35)4-8-32-22)14-36-13-16-17(19(36)37)18(24(28,29)30)34-20(31)33-16/h15,32H,1-14H2,(H2,31,33,34)/t15-,21-/m0/s1
InChIKey	InChI	1.06	VNWROQBBIUZBCM-BTYIYWSLSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc2CN(C[C@@]3(CCC[C@@H](C3)C(F)(F)F)CCN4CCC5(CCN5)CC4)C(=O)c2c(n1)C(F)(F)F
SMILES	CACTVS	3.385	Nc1nc2CN(C[C]3(CCC[CH](C3)C(F)(F)F)CCN4CCC5(CCN5)CC4)C(=O)c2c(n1)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1C[C@@H](C[C@](C1)(CCN2CCC3(CCN3)CC2)CN4Cc5c(c(nc(n5)N)C(F)(F)F)C4=O)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	C1CC(CC(C1)(CCN2CCC3(CCN3)CC2)CN4Cc5c(c(nc(n5)N)C(F)(F)F)C4=O)C(F)(F)F

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