5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]propylsulfonylamino]-1-benzofuran-3-carboxamide

C35H37BF4N2O6S — CID 67354772

About 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]propylsulfonylamino]-1-benzofuran-3-carboxamide

5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]propylsulfonylamino]-1-benzofuran-3-carboxamide (PubChem CID 67354772) has the molecular formula C35H37BF4N2O6S and a molecular weight of 700.56 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]propylsulfonylamino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]propylsulfonylamino]-1-benzofuran-3-carboxamide
• PubChem CID: 67354772
• Molecular Formula: C35H37BF4N2O6S
• Molecular Weight: 700.56 g/mol
• Exact Mass: 700.24
• IUPAC Name: 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]propylsulfonylamino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)CCCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3C(F)(F)F)c(C3CC3)cc12
• InChI: InChI=1S/C35H37BF4N2O6S/c1-33(2)34(3,4)48-36(47-33)23-13-10-21(27(17-23)35(38,39)40)7-6-16-49(44,45)42-28-19-29-26(18-25(28)20-8-9-20)30(32(43)41-5)31(46-29)22-11-14-24(37)15-12-22/h10-15,17-20,42H,6-9,16H2,1-5H3,(H,41,43)
• InChIKey: HXTYPQHPQZDBLY-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 106.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.56
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]propylsulfonylamino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]propylsulfonylamino]-1-benzofuran-3-carboxamide (CID 67354772) is 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]propylsulfonylamino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]propylsulfonylamino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]propylsulfonylamino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)CCCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3C(F)(F)F)c(C3CC3)cc12.

What is the InChIKey of 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]propylsulfonylamino]-1-benzofuran-3-carboxamide?

The InChIKey is HXTYPQHPQZDBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37BF4N2O6S/c1-33(2)34(3,4)48-36(47-33)23-13-10-21(27(17-23)35(38,39)40)7-6-16-49(44,45)42-28-19-29-26(18-25(28)20-8-9-20)30(32(43)41-5)31(46-29)22-11-14-24(37)15-12-22/h10-15,17-20,42H,6-9,16H2,1-5H3,(H,41,43).

What are the key properties of 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]propylsulfonylamino]-1-benzofuran-3-carboxamide?

5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]propylsulfonylamino]-1-benzofuran-3-carboxamide has a molecular weight of 700.56 g/mol, XLogP of 7.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]propylsulfonylamino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67354772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).