ISDA: 9OPK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CDD

IUPAC Name: (8R)-N-[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]-5-(piperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cn[nH]c1)c1cnn2ccc(N3CCNCC3)nc12

InChI: InChI=1S/C14H16N8O/c23-14(19-10-7-16-17-8-10)11-9-18-22-4-1-12(20-13(11)22)21-5-2-15-3-6-21/h1,4,7-9,15H,2-3,5-6H2,(H,16,17)(H,19,23)

InChI Key: NJSBADVRAQYVHP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H18 F2 N8 O

Molecular weight: 376.364

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(8R)-N-[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]-5-(piperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[3-[bis(fluoranyl)methyl]-1-methyl-pyrazol-4-yl]-5-piperazin-1-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)c1nn(C)cc1NC(=O)c1cnn2ccc(nc12)N1CCNCC1
InChI	InChI	1.06	InChI=1S/C16H18F2N8O/c1-24-9-11(13(23-24)14(17)18)21-16(27)10-8-20-26-5-2-12(22-15(10)26)25-6-3-19-4-7-25/h2,5,8-9,14,19H,3-4,6-7H2,1H3,(H,21,27)
InChIKey	InChI	1.06	IGVFLVOSQCTGLJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(NC(=O)c2cnn3ccc(nc23)N4CCNCC4)c(n1)C(F)F
SMILES	CACTVS	3.385	Cn1cc(NC(=O)c2cnn3ccc(nc23)N4CCNCC4)c(n1)C(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1cc(c(n1)C(F)F)NC(=O)c2cnn3c2nc(cc3)N4CCNCC4
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1cc(c(n1)C(F)F)NC(=O)c2cnn3c2nc(cc3)N4CCNCC4