About 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]benzimidazol-2-yl]benzamide
4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]benzimidazol-2-yl]benzamide (PubChem CID 71457553) has the molecular formula C32H29N5O4
and a molecular weight of 547.62 g/mol. Its IUPAC name is 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]benzimidazol-2-yl]benzamide.
Molecular Properties
| Compound Name | 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]benzimidazol-2-yl]benzamide |
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| PubChem CID | 71457553 |
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| Molecular Formula | C32H29N5O4 |
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| Molecular Weight | 547.62 g/mol |
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| Exact Mass | 547.22 |
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| IUPAC Name | 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]benzimidazol-2-yl]benzamide |
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| SMILES | CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2ccc(C(N)=O)cc2)n3Cc2ccc(OC)c(O)c2)n1 |
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| InChI | InChI=1S/C32H29N5O4/c1-4-23-16-27(29-13-5-19(2)41-29)37(35-23)24-11-12-26-25(17-24)34-32(22-9-7-21(8-10-22)31(33)39)36(26)18-20-6-14-30(40-3)28(38)15-20/h5-17,38H,4,18H2,1-3H3,(H2,33,39) |
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| InChIKey | CFYLRKLGOFKTCS-UHFFFAOYSA-N |
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| XLogP | 5.88 |
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| TPSA | 121.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.62 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]benzimidazol-2-yl]benzamide (CID 71457553) is 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]benzimidazol-2-yl]benzamide is CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2ccc(C(N)=O)cc2)n3Cc2ccc(OC)c(O)c2)n1.
What is the InChIKey of 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]benzimidazol-2-yl]benzamide?
The InChIKey is CFYLRKLGOFKTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O4/c1-4-23-16-27(29-13-5-19(2)41-29)37(35-23)24-11-12-26-25(17-24)34-32(22-9-7-21(8-10-22)31(33)39)36(26)18-20-6-14-30(40-3)28(38)15-20/h5-17,38H,4,18H2,1-3H3,(H2,33,39).
What are the key properties of 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]benzimidazol-2-yl]benzamide?
4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]benzimidazol-2-yl]benzamide has a molecular weight of 547.62 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 71457553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).