Molecule ID: 11268094

IUPAC Name: 4-[(2,6-difluorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide

Description: The molecule is a member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-difluorobenzoyl group and in which the carboxylic acid has been converted to a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine. It is a CDK1, CDK2 and CDK17 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of piperidines, a member of pyrazoles, a secondary carboxamide and a difluorobenzene.

SMILES: O=C(NC1CCNCC1)c1n[nH]cc1N=C(O)c1c(F)cccc1F

SELFIES: [O][=C][Branch1][#Branch2][N][C][C][C][N][C][C][Ring1][=Branch1][C][=N][NH1][C][=C][Ring1][Branch1][N][=C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F]

InChI: InChI=1S/C16H17F2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)

Molecular Properties:
- Polar Surface Area: 98.9 Ų
- LogP: 1.5