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

C₂₈H₂₂BF₂N₃O₄ — CID 155567349

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

[4-[1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]imidazol-2-yl]-2-fluorophenyl]boronic acid (PubChem CID 155567349) has the molecular formula C₂₈H₂₂BF₂N₃O₄ and a molecular weight of 513.31 g/mol. Its IUPAC name is [4-[1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]imidazol-2-yl]-2-fluorophenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]imidazol-2-yl]-2-fluorophenyl]boronic acid
• PubChem CID: 155567349
• Molecular Formula: C₂₈H₂₂BF₂N₃O₄
• Molecular Weight: 513.31 g/mol
• Exact Mass: 513.17
• IUPAC Name: [4-[1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]imidazol-2-yl]-2-fluorophenyl]boronic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-n3ccnc3-c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
• InChI: InChI=1S/C28H22BF2N3O4/c1-32-28(35)25-20-13-19(15-2-3-15)23(14-24(20)38-26(25)16-4-7-18(30)8-5-16)34-11-10-33-27(34)17-6-9-21(29(36)37)22(31)12-17/h4-15,36-37H,2-3H2,1H3,(H,32,35)
• InChIKey: PIFOKORQUYZORW-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 100.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.31
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
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-[1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]imidazol-2-yl]-2-fluorophenyl]boronic acid?

The IUPAC name of [4-[1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]imidazol-2-yl]-2-fluorophenyl]boronic acid (CID 155567349) is [4-[1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]imidazol-2-yl]-2-fluorophenyl]boronic acid.

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

The canonical SMILES for [4-[1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]imidazol-2-yl]-2-fluorophenyl]boronic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-n3ccnc3-c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12.

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

The InChIKey is PIFOKORQUYZORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BF2N3O4/c1-32-28(35)25-20-13-19(15-2-3-15)23(14-24(20)38-26(25)16-4-7-18(30)8-5-16)34-11-10-33-27(34)17-6-9-21(29(36)37)22(31)12-17/h4-15,36-37H,2-3H2,1H3,(H,32,35).

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

[4-[1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]imidazol-2-yl]-2-fluorophenyl]boronic acid has a molecular weight of 513.31 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]imidazol-2-yl]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 155567349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155567349 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.