ISDA: 8B5Y

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: P8O

IUPAC Name: (1~{S})-1'-[5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-3~{H}-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cncc(Sc2cnc3nc(N4CCC5(CC4)Cc4ccccc4C5)[nH]c3n2)c1

InChI: InChI=1S/C23H22N6S/c1-2-5-17-13-23(12-16(17)4-1)7-10-29(11-8-23)22-27-20-21(28-22)26-19(15-25-20)30-18-6-3-9-24-14-18/h1-6,9,14-15H,7-8,10-13H2,(H,25,26,27,28)

InChI Key: KVLBZTRYCZLHNA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H22 F3 N7 S

Molecular weight: 497.539

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	(1~{S})-1'-[5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-3~{H}-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H22F3N7S/c25-24(26,27)19-16(6-3-9-29-19)35-17-13-30-20-21(31-17)33-22(32-20)34-10-7-23(8-11-34)12-14-4-1-2-5-15(14)18(23)28/h1-6,9,13,18H,7-8,10-12,28H2,(H,30,31,32,33)/t18-/m1/s1
InChIKey	InChI	1.06	REEKVEYVOMDHAS-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H]1c2ccccc2CC13CCN(CC3)c4[nH]c5nc(Sc6cccnc6C(F)(F)F)cnc5n4
SMILES	CACTVS	3.385	N[CH]1c2ccccc2CC13CCN(CC3)c4[nH]c5nc(Sc6cccnc6C(F)(F)F)cnc5n4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)CC3([C@@H]2N)CCN(CC3)c4[nH]c5c(n4)ncc(n5)Sc6cccnc6C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)CC3(C2N)CCN(CC3)c4[nH]c5c(n4)ncc(n5)Sc6cccnc6C(F)(F)F

Chemical Database Mapping

Database	Reference ID
PubChem	155796647

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