ISDA: 9N8Z

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BWG

IUPAC Name: (3P,8S)-3-(2,3-difluoro-4-methoxyphenyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cnn3cccnc23)cc1

InChI: InChI=1S/C12H9N3/c1-2-5-10(6-3-1)11-9-14-15-8-4-7-13-12(11)15/h1-9H

InChI Key: KJOHSRIBNZCJNM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H12 F5 N3 O

Molecular weight: 357.278

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3P,8S)-3-(2,3-difluoro-4-methoxyphenyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
OpenEye OEToolkits	3.1.0.0	3-[2,3-bis(fluoranyl)-4-methoxy-phenyl]-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1cc(C)nc2c(c(C)nn12)c1ccc(OC)c(F)c1F
InChI	InChI	1.06	InChI=1S/C16H12F5N3O/c1-7-6-11(16(19,20)21)24-15(22-7)12(8(2)23-24)9-4-5-10(25-3)14(18)13(9)17/h4-6H,1-3H3
InChIKey	InChI	1.06	NYBZCKAQIIPSDS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(c(F)c1F)c2c(C)nn3c(cc(C)nc23)C(F)(F)F
SMILES	CACTVS	3.385	COc1ccc(c(F)c1F)c2c(C)nn3c(cc(C)nc23)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(n2c(n1)c(c(n2)C)c3ccc(c(c3F)F)OC)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(n2c(n1)c(c(n2)C)c3ccc(c(c3F)F)OC)C(F)(F)F