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

C38H40F3N9O4 — CID 170087912

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

N-[2-[4-[[3-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]azetidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 170087912) has the molecular formula C38H40F3N9O4 and a molecular weight of 743.79 g/mol. Its IUPAC name is N-[2-[4-[[3-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]azetidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[3-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]azetidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 170087912
• Molecular Formula: C38H40F3N9O4
• Molecular Weight: 743.79 g/mol
• Exact Mass: 743.32
• IUPAC Name: N-[2-[4-[[3-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]azetidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CN(c1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)C1CN(CC2CCC(n3cc4cc(NC(=O)c5cccc(C(F)(F)F)n5)ccc4n3)CC2)C1
• InChI: InChI=1S/C38H40F3N9O4/c1-46(29-6-4-7-30-34(29)47(2)37(54)50(30)31-15-16-33(51)44-36(31)53)26-20-48(21-26)18-22-9-12-25(13-10-22)49-19-23-17-24(11-14-27(23)45-49)42-35(52)28-5-3-8-32(43-28)38(39,40)41/h3-8,11,14,17,19,22,25-26,31H,9-10,12-13,15-16,18,20-21H2,1-2H3,(H,42,52)(H,44,51,53)
• InChIKey: NBUWOCNHGKWVAG-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 139.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.79
LogP ≤ 5	4.89
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-[[3-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]azetidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-[[3-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]azetidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 170087912) is N-[2-[4-[[3-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]azetidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

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

The canonical SMILES for N-[2-[4-[[3-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]azetidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN(c1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)C1CN(CC2CCC(n3cc4cc(NC(=O)c5cccc(C(F)(F)F)n5)ccc4n3)CC2)C1.

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

The InChIKey is NBUWOCNHGKWVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3N9O4/c1-46(29-6-4-7-30-34(29)47(2)37(54)50(30)31-15-16-33(51)44-36(31)53)26-20-48(21-26)18-22-9-12-25(13-10-22)49-19-23-17-24(11-14-27(23)45-49)42-35(52)28-5-3-8-32(43-28)38(39,40)41/h3-8,11,14,17,19,22,25-26,31H,9-10,12-13,15-16,18,20-21H2,1-2H3,(H,42,52)(H,44,51,53).

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

N-[2-[4-[[3-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]azetidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 743.79 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[3-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]azetidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 170087912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).