About 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276136) has the molecular formula C40H35FN4O3
and a molecular weight of 638.74 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid |
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| PubChem CID | 5276136 |
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| Molecular Formula | C40H35FN4O3 |
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| Molecular Weight | 638.74 g/mol |
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| Exact Mass | 638.27 |
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| IUPAC Name | 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid |
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| SMILES | O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cc(C(=O)N5CCCC5)ccc4-c4ccc(F)cc4)ccc3c1)n2C1CCCCC1 |
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| InChI | InChI=1S/C40H35FN4O3/c41-30-14-8-25(9-15-30)32-16-10-28(39(46)44-20-4-5-21-44)23-33(32)35-18-11-26-22-27(12-17-34(26)42-35)38-43-36-24-29(40(47)48)13-19-37(36)45(38)31-6-2-1-3-7-31/h8-19,22-24,31H,1-7,20-21H2,(H,47,48) |
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| InChIKey | XZNVLQZHZJWJRW-UHFFFAOYSA-N |
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| XLogP | 9.16 |
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| TPSA | 88.32 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 638.74 |
| LogP ≤ 5 | 9.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276136) is 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cc(C(=O)N5CCCC5)ccc4-c4ccc(F)cc4)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is XZNVLQZHZJWJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35FN4O3/c41-30-14-8-25(9-15-30)32-16-10-28(39(46)44-20-4-5-21-44)23-33(32)35-18-11-26-22-27(12-17-34(26)42-35)38-43-36-24-29(40(47)48)13-19-37(36)45(38)31-6-2-1-3-7-31/h8-19,22-24,31H,1-7,20-21H2,(H,47,48).
What are the key properties of 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 638.74 g/mol, XLogP of 9.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).