About [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-fluorophenyl]boronic acid
[4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-fluorophenyl]boronic acid (PubChem CID 71263635) has the molecular formula C26H23BF2N2O6S
and a molecular weight of 540.35 g/mol. Its IUPAC name is [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-fluorophenyl]boronic acid.
Molecular Properties
| Compound Name | [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-fluorophenyl]boronic acid |
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| PubChem CID | 71263635 |
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| Molecular Formula | C26H23BF2N2O6S |
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| Molecular Weight | 540.35 g/mol |
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| Exact Mass | 540.13 |
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| IUPAC Name | [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-fluorophenyl]boronic acid |
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| SMILES | CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3ccc(B(O)O)c(F)c3)S(C)(=O)=O)c(C3CC3)cc12 |
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| InChI | InChI=1S/C26H23BF2N2O6S/c1-30-26(32)24-19-12-18(14-3-4-14)22(13-23(19)37-25(24)15-5-7-16(28)8-6-15)31(38(2,35)36)17-9-10-20(27(33)34)21(29)11-17/h5-14,33-34H,3-4H2,1-2H3,(H,30,32) |
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| InChIKey | ISLVVWCDXMALMX-UHFFFAOYSA-N |
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| XLogP | 3.39 |
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| TPSA | 120.08 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.35 |
| LogP ≤ 5 | 3.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-fluorophenyl]boronic acid?
The IUPAC name of [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-fluorophenyl]boronic acid (CID 71263635) is [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-fluorophenyl]boronic acid?
The canonical SMILES for [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-fluorophenyl]boronic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3ccc(B(O)O)c(F)c3)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-fluorophenyl]boronic acid?
The InChIKey is ISLVVWCDXMALMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BF2N2O6S/c1-30-26(32)24-19-12-18(14-3-4-14)22(13-23(19)37-25(24)15-5-7-16(28)8-6-15)31(38(2,35)36)17-9-10-20(27(33)34)21(29)11-17/h5-14,33-34H,3-4H2,1-2H3,(H,30,32).
What are the key properties of [4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-fluorophenyl]boronic acid?
[4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-fluorophenyl]boronic acid has a molecular weight of 540.35 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 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]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 71263635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).