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

C41H46F3N9O6S — CID 155449034

About N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-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]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methylsulfonylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155449034) has the molecular formula C41H46F3N9O6S and a molecular weight of 849.94 g/mol. Its IUPAC name is N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-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]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methylsulfonylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 155449034
• Molecular Formula: C41H46F3N9O6S
• Molecular Weight: 849.94 g/mol
• Exact Mass: 849.32
• IUPAC Name: N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-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
• InChI: InChI=1S/C41H46F3N9O6S/c1-49(26-16-18-51(19-17-26)31-7-5-8-32-37(31)50(2)40(57)53(32)33-14-15-36(54)47-39(33)56)22-24-10-12-27(13-11-24)52-23-25-20-30(34(60(3,58)59)21-29(25)48-52)46-38(55)28-6-4-9-35(45-28)41(42,43)44/h4-9,20-21,23-24,26-27,33H,10-19,22H2,1-3H3,(H,46,55)(H,47,54,56)
• InChIKey: IIIDWARKJCYMTO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 173.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.94
LogP ≤ 5	5.07
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]piperidin-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]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methylsulfonylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155449034) is N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-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]piperidin-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]piperidin-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.

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

The InChIKey is IIIDWARKJCYMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F3N9O6S/c1-49(26-16-18-51(19-17-26)31-7-5-8-32-37(31)50(2)40(57)53(32)33-14-15-36(54)47-39(33)56)22-24-10-12-27(13-11-24)52-23-25-20-30(34(60(3,58)59)21-29(25)48-52)46-38(55)28-6-4-9-35(45-28)41(42,43)44/h4-9,20-21,23-24,26-27,33H,10-19,22H2,1-3H3,(H,46,55)(H,47,54,56).

What are the key properties of N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-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]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methylsulfonylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 849.94 g/mol, XLogP of 5.07, 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]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methylsulfonylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155449034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).