N-[2-[4-[[[(3S,4R)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-methoxypiperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C41H46F3N9O5 — CID 169120186

About N-[2-[4-[[[(3S,4R)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-methoxypiperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[[(3S,4R)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-methoxypiperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 169120186) has the molecular formula C41H46F3N9O5 and a molecular weight of 801.87 g/mol. Its IUPAC name is N-[2-[4-[[[(3S,4R)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-methoxypiperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[[(3S,4R)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-methoxypiperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 169120186
• Molecular Formula: C41H46F3N9O5
• Molecular Weight: 801.87 g/mol
• Exact Mass: 801.36
• IUPAC Name: N-[2-[4-[[[(3S,4R)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-methoxypiperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CO[C@H]1CN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC[C@H]1N(C)CC1CCC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1
• InChI: InChI=1S/C41H46F3N9O5/c1-49(30-18-19-51(23-34(30)58-3)31-7-5-8-32-37(31)50(2)40(57)53(32)33-16-17-36(54)47-39(33)56)21-24-10-13-27(14-11-24)52-22-25-20-26(12-15-28(25)48-52)45-38(55)29-6-4-9-35(46-29)41(42,43)44/h4-9,12,15,20,22,24,27,30,33-34H,10-11,13-14,16-19,21,23H2,1-3H3,(H,45,55)(H,47,54,56)/t24?,27?,30-,33?,34+/m1/s1
• InChIKey: RAZRXCHMHWRSHF-UIBMXBQHSA-N
• XLogP: 5.29
• TPSA: 148.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.87
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[[[(3S,4R)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-methoxypiperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 169120186) is N-[2-[4-[[[(3S,4R)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-methoxypiperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

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

The canonical SMILES for N-[2-[4-[[[(3S,4R)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-methoxypiperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CO[C@H]1CN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC[C@H]1N(C)CC1CCC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1.

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

The InChIKey is RAZRXCHMHWRSHF-UIBMXBQHSA-N. The full InChI is InChI=1S/C41H46F3N9O5/c1-49(30-18-19-51(23-34(30)58-3)31-7-5-8-32-37(31)50(2)40(57)53(32)33-16-17-36(54)47-39(33)56)21-24-10-13-27(14-11-24)52-22-25-20-26(12-15-28(25)48-52)45-38(55)29-6-4-9-35(46-29)41(42,43)44/h4-9,12,15,20,22,24,27,30,33-34H,10-11,13-14,16-19,21,23H2,1-3H3,(H,45,55)(H,47,54,56)/t24?,27?,30-,33?,34+/m1/s1.

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

N-[2-[4-[[[(3S,4R)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-methoxypiperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 801.87 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[[(3S,4R)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-methoxypiperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 169120186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).