[4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-(trifluoromethyl)phenyl]boronic acid

C28H24BF4NO6S — CID 147044106

About [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-(trifluoromethyl)phenyl]boronic acid

[4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 147044106) has the molecular formula C28H24BF4NO6S and a molecular weight of 589.37 g/mol. Its IUPAC name is [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-(trifluoromethyl)phenyl]boronic acid
• PubChem CID: 147044106
• Molecular Formula: C28H24BF4NO6S
• Molecular Weight: 589.37 g/mol
• Exact Mass: 589.14
• IUPAC Name: [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-(trifluoromethyl)phenyl]boronic acid
• SMILES: CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3ccc(B(O)O)c(C(F)(F)F)c3)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C28H24BF4NO6S/c1-3-24(35)26-20-13-19(15-4-5-15)23(14-25(20)40-27(26)16-6-8-17(30)9-7-16)34(41(2,38)39)18-10-11-22(29(36)37)21(12-18)28(31,32)33/h6-15,36-37H,3-5H2,1-2H3
• InChIKey: BAAHNHHPCTXVEZ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.37
LogP ≤ 5	5.51
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 [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-(trifluoromethyl)phenyl]boronic acid?

The IUPAC name of [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-(trifluoromethyl)phenyl]boronic acid (CID 147044106) is [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-(trifluoromethyl)phenyl]boronic acid.

What is the SMILES notation for [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-(trifluoromethyl)phenyl]boronic acid?

The canonical SMILES for [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-(trifluoromethyl)phenyl]boronic acid is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3ccc(B(O)O)c(C(F)(F)F)c3)S(C)(=O)=O)c(C3CC3)cc12.

What is the InChIKey of [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-(trifluoromethyl)phenyl]boronic acid?

The InChIKey is BAAHNHHPCTXVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BF4NO6S/c1-3-24(35)26-20-13-19(15-4-5-15)23(14-25(20)40-27(26)16-6-8-17(30)9-7-16)34(41(2,38)39)18-10-11-22(29(36)37)21(12-18)28(31,32)33/h6-15,36-37H,3-5H2,1-2H3.

What are the key properties of [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-(trifluoromethyl)phenyl]boronic acid?

[4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 589.37 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 147044106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).