ISDA: 13GK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DFY

IUPAC Name: 4-[(1M)-1-{4-[(azetidin-1-yl)methyl]-2-chlorophenyl}-1H-imidazol-4-yl]-N-[1-(methanesulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2cn(-c3ccc(CN4CCC4)cc3)cn2)nc(NC2CCNCC2)n1

InChI: InChI=1S/C22H27N7/c1-12-28(13-1)14-17-2-4-19(5-3-17)29-15-21(25-16-29)20-8-11-24-22(27-20)26-18-6-9-23-10-7-18/h2-5,8,11,15-16,18,23H,1,6-7,9-10,12-14H2,(H,24,26,27)

InChI Key: NMVHBGBQVXGVSV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H27 Cl F3 N7 O2 S

Molecular weight: 570.030

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 38

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-[(1M)-1-{4-[(azetidin-1-yl)methyl]-2-chlorophenyl}-1H-imidazol-4-yl]-N-[1-(methanesulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
OpenEye OEToolkits	3.1.0.0	4-[1-[4-(azetidin-1-ylmethyl)-2-chloranyl-phenyl]imidazol-4-yl]-~{N}-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(C)(=O)N1CCC(Nc2nc(c3cn(cn3)c3ccc(CN4CCC4)cc3Cl)c(cn2)C(F)(F)F)CC1
InChI	InChI	1.06	InChI=1S/C24H27ClF3N7O2S/c1-38(36,37)35-9-5-17(6-10-35)31-23-29-12-18(24(26,27)28)22(32-23)20-14-34(15-30-20)21-4-3-16(11-19(21)25)13-33-7-2-8-33/h3-4,11-12,14-15,17H,2,5-10,13H2,1H3,(H,29,31,32)
InChIKey	InChI	1.06	OGNKVNWICRQYSK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)N1CCC(CC1)Nc2ncc(c(n2)c3cn(cn3)c4ccc(CN5CCC5)cc4Cl)C(F)(F)F
SMILES	CACTVS	3.385	C[S](=O)(=O)N1CCC(CC1)Nc2ncc(c(n2)c3cn(cn3)c4ccc(CN5CCC5)cc4Cl)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CS(=O)(=O)N1CCC(CC1)Nc2ncc(c(n2)c3cn(cn3)c4ccc(cc4Cl)CN5CCC5)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	CS(=O)(=O)N1CCC(CC1)Nc2ncc(c(n2)c3cn(cn3)c4ccc(cc4Cl)CN5CCC5)C(F)(F)F

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