About N-(5-fluoro-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide
N-(5-fluoro-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide (PubChem CID 57064965) has the molecular formula C31H27FN6O2
and a molecular weight of 534.60 g/mol. Its IUPAC name is N-(5-fluoro-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide.
Molecular Properties
| Compound Name | N-(5-fluoro-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide |
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| PubChem CID | 57064965 |
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| Molecular Formula | C31H27FN6O2 |
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| Molecular Weight | 534.60 g/mol |
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| Exact Mass | 534.22 |
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| IUPAC Name | N-(5-fluoro-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide |
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| SMILES | CCCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)N(C=O)c1cc2cc(F)ccc2o1 |
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| InChI | InChI=1S/C31H27FN6O2/c1-2-14-37-28(22-6-9-26(10-7-22)36-15-13-33-20-36)19-35-31(37)27(18-25-5-3-4-12-34-25)38(21-39)30-17-23-16-24(32)8-11-29(23)40-30/h3-13,15-17,19-21,27H,2,14,18H2,1H3 |
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| InChIKey | OMDAXRJIEOUJBU-UHFFFAOYSA-N |
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| XLogP | 6.37 |
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| TPSA | 81.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.60 |
| LogP ≤ 5 | 6.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(5-fluoro-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide?
The IUPAC name of N-(5-fluoro-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide (CID 57064965) is N-(5-fluoro-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide.
What is the SMILES notation for N-(5-fluoro-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide?
The canonical SMILES for N-(5-fluoro-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide is CCCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)N(C=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of N-(5-fluoro-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide?
The InChIKey is OMDAXRJIEOUJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O2/c1-2-14-37-28(22-6-9-26(10-7-22)36-15-13-33-20-36)19-35-31(37)27(18-25-5-3-4-12-34-25)38(21-39)30-17-23-16-24(32)8-11-29(23)40-30/h3-13,15-17,19-21,27H,2,14,18H2,1H3.
What are the key properties of N-(5-fluoro-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide?
N-(5-fluoro-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide has a molecular weight of 534.60 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1-benzofuran-2-yl)-N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide is sourced from PubChem (CID 57064965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).