N-[2-[3-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3,5-dimethyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C37H40F3N9O4 — CID 167156428

About N-[2-[3-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3,5-dimethyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[3-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3,5-dimethyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 167156428) has the molecular formula C37H40F3N9O4 and a molecular weight of 731.78 g/mol. Its IUPAC name is N-[2-[3-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3,5-dimethyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3,5-dimethyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 167156428
• Molecular Formula: C37H40F3N9O4
• Molecular Weight: 731.78 g/mol
• Exact Mass: 731.32
• IUPAC Name: N-[2-[3-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3,5-dimethyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: Cc1ccc2c(c1C1CCN(CC3CC(n4cc5cc(NC(=O)c6cccc(C(F)(F)F)n6)ncc5n4)C3)CC1)n(C)c(=O)n2C1CCC(O)NC1=O
• InChI: InChI=1S/C37H40F3N9O4/c1-20-6-7-27-33(46(2)36(53)49(27)28-8-9-31(50)44-35(28)52)32(20)22-10-12-47(13-11-22)18-21-14-24(15-21)48-19-23-16-30(41-17-26(23)45-48)43-34(51)25-4-3-5-29(42-25)37(38,39)40/h3-7,16-17,19,21-22,24,28,31,50H,8-15,18H2,1-2H3,(H,43,51)(H,44,52)
• InChIKey: GNMOTPKZFOQEMF-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 152.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.78
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3,5-dimethyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[3-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3,5-dimethyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 167156428) is N-[2-[3-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3,5-dimethyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[3-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3,5-dimethyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[3-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3,5-dimethyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cc1ccc2c(c1C1CCN(CC3CC(n4cc5cc(NC(=O)c6cccc(C(F)(F)F)n6)ncc5n4)C3)CC1)n(C)c(=O)n2C1CCC(O)NC1=O.

What is the InChIKey of N-[2-[3-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3,5-dimethyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is GNMOTPKZFOQEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N9O4/c1-20-6-7-27-33(46(2)36(53)49(27)28-8-9-31(50)44-35(28)52)32(20)22-10-12-47(13-11-22)18-21-14-24(15-21)48-19-23-16-30(41-17-26(23)45-48)43-34(51)25-4-3-5-29(42-25)37(38,39)40/h3-7,16-17,19,21-22,24,28,31,50H,8-15,18H2,1-2H3,(H,43,51)(H,44,52).

What are the key properties of N-[2-[3-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3,5-dimethyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[3-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3,5-dimethyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 731.78 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3,5-dimethyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 167156428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).