[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-fluorophenyl]boronic acid

C27H25BF2N2O6S — CID 67353909

About [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-fluorophenyl]boronic acid

[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-fluorophenyl]boronic acid (PubChem CID 67353909) has the molecular formula C27H25BF2N2O6S and a molecular weight of 554.38 g/mol. Its IUPAC name is [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-fluorophenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-fluorophenyl]boronic acid
• PubChem CID: 67353909
• Molecular Formula: C27H25BF2N2O6S
• Molecular Weight: 554.38 g/mol
• Exact Mass: 554.15
• IUPAC Name: [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-fluorophenyl]boronic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CS(=O)(=O)NCc3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
• InChI: InChI=1S/C27H25BF2N2O6S/c1-31-27(33)25-21-12-20(16-3-4-16)18(11-24(21)38-26(25)17-5-7-19(29)8-6-17)14-39(36,37)32-13-15-2-9-22(28(34)35)23(30)10-15/h2,5-12,16,32,34-35H,3-4,13-14H2,1H3,(H,31,33)
• InChIKey: DLUOFPXBTYAQSE-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.38
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
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-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-fluorophenyl]boronic acid?

The IUPAC name of [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-fluorophenyl]boronic acid (CID 67353909) is [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-fluorophenyl]boronic acid.

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

The canonical SMILES for [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-fluorophenyl]boronic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CS(=O)(=O)NCc3ccc(B(O)O)c(F)c3)c(C3CC3)cc12.

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

The InChIKey is DLUOFPXBTYAQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BF2N2O6S/c1-31-27(33)25-21-12-20(16-3-4-16)18(11-24(21)38-26(25)17-5-7-19(29)8-6-17)14-39(36,37)32-13-15-2-9-22(28(34)35)23(30)10-15/h2,5-12,16,32,34-35H,3-4,13-14H2,1H3,(H,31,33).

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

[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-fluorophenyl]boronic acid has a molecular weight of 554.38 g/mol, XLogP of 2.91, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 67353909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).