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

C36H35ClF3N9O4 — CID 164567405

About N-[2-[3-[[4-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-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-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 164567405) has the molecular formula C36H35ClF3N9O4 and a molecular weight of 750.18 g/mol. Its IUPAC name is N-[2-[3-[[4-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-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-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 164567405
• Molecular Formula: C36H35ClF3N9O4
• Molecular Weight: 750.18 g/mol
• Exact Mass: 749.25
• IUPAC Name: N-[2-[3-[[4-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(Cl)c(C3CCN(CC4CC(n5cc6cc(NC(=O)c7cccc(C(F)(F)F)n7)ncc6n5)C4)CC3)c21
• InChI: InChI=1S/C36H35ClF3N9O4/c1-46-32-26(49(35(46)53)27-7-8-30(50)44-34(27)52)6-5-23(37)31(32)20-9-11-47(12-10-20)17-19-13-22(14-19)48-18-21-15-29(41-16-25(21)45-48)43-33(51)24-3-2-4-28(42-24)36(38,39)40/h2-6,15-16,18-20,22,27H,7-14,17H2,1H3,(H,43,51)(H,44,50,52)
• InChIKey: YADALEAHXWEEFN-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 149.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.18
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[4-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-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-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 164567405) is N-[2-[3-[[4-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-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-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-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-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(Cl)c(C3CCN(CC4CC(n5cc6cc(NC(=O)c7cccc(C(F)(F)F)n7)ncc6n5)C4)CC3)c21.

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

The InChIKey is YADALEAHXWEEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClF3N9O4/c1-46-32-26(49(35(46)53)27-7-8-30(50)44-34(27)52)6-5-23(37)31(32)20-9-11-47(12-10-20)17-19-13-22(14-19)48-18-21-15-29(41-16-25(21)45-48)43-33(51)24-3-2-4-28(42-24)36(38,39)40/h2-6,15-16,18-20,22,27H,7-14,17H2,1H3,(H,43,51)(H,44,50,52).

What are the key properties of N-[2-[3-[[4-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-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-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-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 750.18 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[[4-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-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 164567405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).