N-[2-[4-[[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C41H44F3N9O4 — CID 167156743

About N-[2-[4-[[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 167156743) has the molecular formula C41H44F3N9O4 and a molecular weight of 783.86 g/mol. Its IUPAC name is N-[2-[4-[[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 167156743
• Molecular Formula: C41H44F3N9O4
• Molecular Weight: 783.86 g/mol
• Exact Mass: 783.35
• IUPAC Name: N-[2-[4-[[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: Cc1cc2nn(C3CCC(CN4CC5CCC(C4)N5c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C41H44F3N9O4/c1-23-17-31-25(18-30(23)46-38(55)29-5-3-8-35(45-29)41(42,43)44)20-51(48-31)26-11-9-24(10-12-26)19-50-21-27-13-14-28(22-50)52(27)32-6-4-7-33-37(32)49(2)40(57)53(33)34-15-16-36(54)47-39(34)56/h3-8,17-18,20,24,26-28,34H,9-16,19,21-22H2,1-2H3,(H,46,55)(H,47,54,56)
• InChIKey: MWLVQDUQGZRIIH-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 139.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.86
LogP ≤ 5	5.73
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-[4-[[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-[[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 167156743) is N-[2-[4-[[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-[[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cc1cc2nn(C3CCC(CN4CC5CCC(C4)N5c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of N-[2-[4-[[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is MWLVQDUQGZRIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F3N9O4/c1-23-17-31-25(18-30(23)46-38(55)29-5-3-8-35(45-29)41(42,43)44)20-51(48-31)26-11-9-24(10-12-26)19-50-21-27-13-14-28(22-50)52(27)32-6-4-7-33-37(32)49(2)40(57)53(33)34-15-16-36(54)47-39(34)56/h3-8,17-18,20,24,26-28,34H,9-16,19,21-22H2,1-2H3,(H,46,55)(H,47,54,56).

What are the key properties of N-[2-[4-[[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[4-[[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 783.86 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]cyclohexyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 167156743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).