Molecule ID: 5330949

IUPAC Name: (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide

Description: The molecule is a carboxamide resulting from the formal condensation of the primary amino group of 5-cyclopropyl-1H-pyrazol-3-amine with the carboxy group of (2S)-2-phenylpropanoic acid in which the phenyl ring is substituted at the para position by a 2-oxopyrrolidin-1-yl group. A CDK2 inhibitor with antineoplastic activity. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is a member of pyrrolidin-2-ones, a member of pyrazoles, a member of cyclopropanes, a secondary carboxamide and a tertiary carboxamide.

SMILES: C[C@H](C(=O)N=c1cc(C2CC2)[nH][nH]1)c1ccc(N2CCCC2=O)cc1

SELFIES: [C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][NH1][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N]

InChI: InChI=1S/C19H22N4O2/c1-12(19(25)20-17-11-16(21-22-17)14-4-5-14)13-6-8-15(9-7-13)23-10-2-3-18(23)24/h6-9,11-12,14H,2-5,10H2,1H3,(H2,20,21,22,25)/t12-/m0/s1

Molecular Properties:
- Polar Surface Area: 78.1 Ų
- LogP: 1.9