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 |
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| PubChem CID | 155567349 |
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| Molecular Formula | C28H22BF2N3O4 |
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| Molecular Weight | 513.31 g/mol |
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| Exact Mass | 513.17 |
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| IUPAC Name | [4-[1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]imidazol-2-yl]-2-fluorophenyl]boronic acid |
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| SMILES | CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-n3ccnc3-c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12 |
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| 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) |
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| InChIKey | PIFOKORQUYZORW-UHFFFAOYSA-N |
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| XLogP | 4.15 |
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| TPSA | 100.52 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 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'} |
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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).