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

C38H39F3N8O5 — CID 176641161

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

N-[2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methoxymethyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 176641161) has the molecular formula C38H39F3N8O5 and a molecular weight of 744.78 g/mol. Its IUPAC name is N-[2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methoxymethyl]cyclohexyl]indazol-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]azetidin-3-yl]methoxymethyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 176641161
• Molecular Formula: C38H39F3N8O5
• Molecular Weight: 744.78 g/mol
• Exact Mass: 744.30
• IUPAC Name: N-[2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methoxymethyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CC(COCC4CCC(n5cc6cc(NC(=O)c7cccc(C(F)(F)F)n7)ccc6n5)CC4)C3)c21
• InChI: InChI=1S/C38H39F3N8O5/c1-46-34-29(5-3-6-30(34)49(37(46)53)31-14-15-33(50)44-36(31)52)47-17-23(18-47)21-54-20-22-8-11-26(12-9-22)48-19-24-16-25(10-13-27(24)45-48)42-35(51)28-4-2-7-32(43-28)38(39,40)41/h2-7,10,13,16,19,22-23,26,31H,8-9,11-12,14-15,17-18,20-21H2,1H3,(H,42,51)(H,44,50,52)
• InChIKey: HURXBIQNVHIJDV-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 145.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.78
LogP ≤ 5	5.22
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-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methoxymethyl]cyclohexyl]indazol-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]azetidin-3-yl]methoxymethyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 176641161) is N-[2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methoxymethyl]cyclohexyl]indazol-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]azetidin-3-yl]methoxymethyl]cyclohexyl]indazol-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]azetidin-3-yl]methoxymethyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CC(COCC4CCC(n5cc6cc(NC(=O)c7cccc(C(F)(F)F)n7)ccc6n5)CC4)C3)c21.

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

The InChIKey is HURXBIQNVHIJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N8O5/c1-46-34-29(5-3-6-30(34)49(37(46)53)31-14-15-33(50)44-36(31)52)47-17-23(18-47)21-54-20-22-8-11-26(12-9-22)48-19-24-16-25(10-13-27(24)45-48)42-35(51)28-4-2-7-32(43-28)38(39,40)41/h2-7,10,13,16,19,22-23,26,31H,8-9,11-12,14-15,17-18,20-21H2,1H3,(H,42,51)(H,44,50,52).

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

N-[2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methoxymethyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 744.78 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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]azetidin-3-yl]methoxymethyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 176641161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).