(3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

• ChemBase ID: 313152
• Molecular Formular: C33H33N9O2
• Molecular Mass: 587.67422
• Monoisotopic Mass: 587.27572134
• SMILES: c1cnccc1c1c2c([nH]n1)ccc(c2)NC(=O)[C@@H]1CCN(C1)CC(=O)N1CCN(CC1)c1ccc(cc1)c1ncccn1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1)c1ncccn1)CN1CC[C@H](C1)C(=O)Nc1ccc2c(c1)c(n[nH]2)c1ccncc1
• InChI: InChI=1S/C33H33N9O2/c43-30(42-18-16-41(17-19-42)27-5-2-24(3-6-27)32-35-11-1-12-36-32)22-40-15-10-25(21-40)33(44)37-26-4-7-29-28(20-26)31(39-38-29)23-8-13-34-14-9-23/h1-9,11-14,20,25H,10,15-19,21-22H2,(H,37,44)(H,38,39)/t25-/m1/s1
• InChIKey: HDAJDNHIBCDLQF-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
• Synonyms: SCH772984

Database IDs

• CAS Number: 942183-80-4

CALCULATED PROPERTIES

• Acid pKa: 13.387508
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.76381814
• LogD (pH = 7.4): 2.5238364
• Log P: 3.1178448
• Molar Refractivity: 180.8389 cm^3
• Polarizability: 66.66222 Å^3
• Polar Surface Area: 123.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: ERK

Product Information

• Salt Data: Free Base