Molecule ID: 71657455

IUPAC Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide

Description: The molecule is a tertiary carboxamide resulting from the formal condensation of the carboxy group of (2S)-1-(4-cyanopyridin-2-yl)-5-oxopyrrolidine-2-carboxylic acid with the secondary amino group of (2S)-2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[(5-fluoropyridin-3-yl)amino]acetamide. It is approved by the FDA for the treatment of acute myeloid leukemia (AML) in patients with an isocitrate dehydrogenase-1 (IDH1) mutation. It has a role as an antineoplastic agent and an EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor. It is a member of monochlorobenzenes, a cyanopyridine, a member of pyrrolidin-2-ones, an organofluorine compound, a tertiary carboxamide and a secondary carboxamide.

SMILES: N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(O)=NC2CC(F)(F)C2)c2ccccc2Cl)c1

SELFIES: [N][#C][C][=C][C][=N][C][Branch2][Branch1][O][N][C][=Branch1][C][=O][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@H1][Branch2][Ring1][C][C][Branch1][C][O][=N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring2][#Branch1]

InChI: InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1

Molecular Properties:
- Polar Surface Area: 119.0 Ų
- LogP: 3.4