N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methylsulfonylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C41H44F5N9O6S — CID 169120286

About N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methylsulfonylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methylsulfonylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 169120286) has the molecular formula C41H44F5N9O6S and a molecular weight of 885.92 g/mol. Its IUPAC name is N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methylsulfonylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methylsulfonylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 169120286
• Molecular Formula: C41H44F5N9O6S
• Molecular Weight: 885.92 g/mol
• Exact Mass: 885.31
• IUPAC Name: N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methylsulfonylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CN(CC1CCC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(S(C)(=O)=O)cc3n2)CC1)C1CCN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1(F)F
• InChI: InChI=1S/C41H44F5N9O6S/c1-51(34-16-17-53(22-40(34,42)43)29-7-5-8-30-36(29)52(2)39(59)55(30)31-14-15-35(56)49-38(31)58)20-23-10-12-25(13-11-23)54-21-24-18-28(32(62(3,60)61)19-27(24)50-54)48-37(57)26-6-4-9-33(47-26)41(44,45)46/h4-9,18-19,21,23,25,31,34H,10-17,20,22H2,1-3H3,(H,48,57)(H,49,56,58)
• InChIKey: LSOMPZNRUXFROR-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 173.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.92
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methylsulfonylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methylsulfonylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 169120286) is N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methylsulfonylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methylsulfonylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methylsulfonylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN(CC1CCC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(S(C)(=O)=O)cc3n2)CC1)C1CCN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1(F)F.

What is the InChIKey of N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methylsulfonylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is LSOMPZNRUXFROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F5N9O6S/c1-51(34-16-17-53(22-40(34,42)43)29-7-5-8-30-36(29)52(2)39(59)55(30)31-14-15-35(56)49-38(31)58)20-23-10-12-25(13-11-23)54-21-24-18-28(32(62(3,60)61)19-27(24)50-54)48-37(57)26-6-4-9-33(47-26)41(44,45)46/h4-9,18-19,21,23,25,31,34H,10-17,20,22H2,1-3H3,(H,48,57)(H,49,56,58).

What are the key properties of N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methylsulfonylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methylsulfonylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 885.92 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methylsulfonylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 169120286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).