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

C41H42F4N10O4 — CID 176641074

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

N-[6-cyano-2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 176641074) has the molecular formula C41H42F4N10O4 and a molecular weight of 814.85 g/mol. Its IUPAC name is N-[6-cyano-2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-cyano-2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 176641074
• Molecular Formula: C41H42F4N10O4
• Molecular Weight: 814.85 g/mol
• Exact Mass: 814.33
• IUPAC Name: N-[6-cyano-2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CN(CC1CCC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C#N)cc3n2)CC1)[C@H]1CCN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)C[C@H]1F
• InChI: InChI=1S/C41H42F4N10O4/c1-51(31-15-16-53(22-27(31)42)32-6-4-7-33-37(32)52(2)40(59)55(33)34-13-14-36(56)49-39(34)58)20-23-9-11-26(12-10-23)54-21-25-18-29(24(19-46)17-30(25)50-54)48-38(57)28-5-3-8-35(47-28)41(43,44)45/h3-8,17-18,21,23,26-27,31,34H,9-16,20,22H2,1-2H3,(H,48,57)(H,49,56,58)/t23?,26?,27-,31+,34?/m1/s1
• InChIKey: FDVYYOBNYOYPCI-MBUNCFGPSA-N
• XLogP: 5.49
• TPSA: 163.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.85
LogP ≤ 5	5.49
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-[6-cyano-2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[6-cyano-2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 176641074) is N-[6-cyano-2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

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

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

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

The InChIKey is FDVYYOBNYOYPCI-MBUNCFGPSA-N. The full InChI is InChI=1S/C41H42F4N10O4/c1-51(31-15-16-53(22-27(31)42)32-6-4-7-33-37(32)52(2)40(59)55(33)34-13-14-36(56)49-39(34)58)20-23-9-11-26(12-10-23)54-21-25-18-29(24(19-46)17-30(25)50-54)48-38(57)28-5-3-8-35(47-28)41(43,44)45/h3-8,17-18,21,23,26-27,31,34H,9-16,20,22H2,1-2H3,(H,48,57)(H,49,56,58)/t23?,26?,27-,31+,34?/m1/s1.

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

N-[6-cyano-2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 814.85 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-cyano-2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 176641074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).