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

C27H21BF2N4O4 — CID 139030270

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

[4-[2-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1,2,4-triazol-3-yl]-2-fluorophenyl]boronic acid (PubChem CID 139030270) has the molecular formula C27H21BF2N4O4 and a molecular weight of 514.30 g/mol. Its IUPAC name is [4-[2-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1,2,4-triazol-3-yl]-2-fluorophenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[2-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1,2,4-triazol-3-yl]-2-fluorophenyl]boronic acid
• PubChem CID: 139030270
• Molecular Formula: C27H21BF2N4O4
• Molecular Weight: 514.30 g/mol
• Exact Mass: 514.16
• IUPAC Name: [4-[2-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1,2,4-triazol-3-yl]-2-fluorophenyl]boronic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-n3ncnc3-c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
• InChI: InChI=1S/C27H21BF2N4O4/c1-31-27(35)24-19-11-18(14-2-3-14)22(12-23(19)38-25(24)15-4-7-17(29)8-5-15)34-26(32-13-33-34)16-6-9-20(28(36)37)21(30)10-16/h4-14,36-37H,2-3H2,1H3,(H,31,35)
• InChIKey: JILXKKKBOFQHHM-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.30
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1,2,4-triazol-3-yl]-2-fluorophenyl]boronic acid?

The IUPAC name of [4-[2-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1,2,4-triazol-3-yl]-2-fluorophenyl]boronic acid (CID 139030270) is [4-[2-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1,2,4-triazol-3-yl]-2-fluorophenyl]boronic acid.

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

The canonical SMILES for [4-[2-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1,2,4-triazol-3-yl]-2-fluorophenyl]boronic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-n3ncnc3-c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12.

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

The InChIKey is JILXKKKBOFQHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BF2N4O4/c1-31-27(35)24-19-11-18(14-2-3-14)22(12-23(19)38-25(24)15-4-7-17(29)8-5-15)34-26(32-13-33-34)16-6-9-20(28(36)37)21(30)10-16/h4-14,36-37H,2-3H2,1H3,(H,31,35).

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

[4-[2-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1,2,4-triazol-3-yl]-2-fluorophenyl]boronic acid has a molecular weight of 514.30 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1,2,4-triazol-3-yl]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 139030270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).