ISDA: 9Q0F

A1CNF
CLR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CNF

IUPAC Name: (7P)-N-[(1R)-3-amino-1-(6-methoxypyridin-3-yl)-3-oxopropyl]-7-(3-chlorophenyl)-5,6-dimethyl-4-(3-{[2-(trifluoromethyl)phenyl]methyl}azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1cccnc1)c1nc(N2CC(Cc3ccccc3)C2)c2ccn(-c3ccccc3)c2n1

InChI: InChI=1S/C29H26N6O/c36-29(31-18-22-10-7-14-30-17-22)26-32-27(34-19-23(20-34)16-21-8-3-1-4-9-21)25-13-15-35(28(25)33-26)24-11-5-2-6-12-24/h1-15,17,23H,16,18-20H2,(H,31,36)

InChI Key: AHXCTMKTDRTUFG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C35 H33 Cl F3 N7 O3

Molecular weight: 692.130

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 13

Heavy Atoms: 49

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(7P)-N-[(1R)-3-amino-1-(6-methoxypyridin-3-yl)-3-oxopropyl]-7-(3-chlorophenyl)-5,6-dimethyl-4-(3-{[2-(trifluoromethyl)phenyl]methyl}azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[(1~{R})-3-azanyl-1-(6-methoxypyridin-3-yl)-3-oxidanylidene-propyl]-7-(3-chlorophenyl)-5,6-dimethyl-4-[3-[[2-(trifluoromethyl)phenyl]methyl]azetidin-1-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1ccc(cn1)C(CC(N)=O)NC(=O)c1nc2c(c(n1)N1CC(Cc3ccccc3C(F)(F)F)C1)c(C)c(C)n2c1cccc(Cl)c1
InChI	InChI	1.06	InChI=1S/C35H33ClF3N7O3/c1-19-20(2)46(25-9-6-8-24(36)14-25)33-30(19)32(45-17-21(18-45)13-22-7-4-5-10-26(22)35(37,38)39)43-31(44-33)34(48)42-27(15-28(40)47)23-11-12-29(49-3)41-16-23/h4-12,14,16,21,27H,13,15,17-18H2,1-3H3,(H2,40,47)(H,42,48)/t27-/m1/s1
InChIKey	InChI	1.06	ZZEVKKCWUXSHRE-HHHXNRCGSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cn1)[C@@H](CC(N)=O)NC(=O)c2nc(N3CC(C3)Cc4ccccc4C(F)(F)F)c5c(C)c(C)n(c6cccc(Cl)c6)c5n2
SMILES	CACTVS	3.385	COc1ccc(cn1)[CH](CC(N)=O)NC(=O)c2nc(N3CC(C3)Cc4ccccc4C(F)(F)F)c5c(C)c(C)n(c6cccc(Cl)c6)c5n2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c(n(c2c1c(nc(n2)C(=O)N[C@H](CC(=O)N)c3ccc(nc3)OC)N4CC(C4)Cc5ccccc5C(F)(F)F)c6cccc(c6)Cl)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(n(c2c1c(nc(n2)C(=O)NC(CC(=O)N)c3ccc(nc3)OC)N4CC(C4)Cc5ccccc5C(F)(F)F)c6cccc(c6)Cl)C

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