About 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-methoxymethyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid
6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-methoxymethyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid (PubChem CID 45279207) has the molecular formula C29H27F3N4O4
and a molecular weight of 552.55 g/mol. Its IUPAC name is 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-methoxymethyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid.
Molecular Properties
| Compound Name | 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-methoxymethyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid |
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| PubChem CID | 45279207 |
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| Molecular Formula | C29H27F3N4O4 |
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| Molecular Weight | 552.55 g/mol |
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| Exact Mass | 552.20 |
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| IUPAC Name | 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-methoxymethyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid |
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| SMILES | COC(c1ccc(F)cc1)c1nc2cc(F)c(F)cc2n1C(C(=O)Nc1ccc(C(=O)O)cn1)C1CCCCC1 |
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| InChI | InChI=1S/C29H27F3N4O4/c1-40-26(17-7-10-19(30)11-8-17)27-34-22-13-20(31)21(32)14-23(22)36(27)25(16-5-3-2-4-6-16)28(37)35-24-12-9-18(15-33-24)29(38)39/h7-16,25-26H,2-6H2,1H3,(H,38,39)(H,33,35,37) |
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| InChIKey | SVLQBNZAINTHQP-UHFFFAOYSA-N |
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| XLogP | 6.04 |
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| TPSA | 106.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 552.55 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-methoxymethyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-methoxymethyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid (CID 45279207) is 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-methoxymethyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-methoxymethyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-methoxymethyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid is COC(c1ccc(F)cc1)c1nc2cc(F)c(F)cc2n1C(C(=O)Nc1ccc(C(=O)O)cn1)C1CCCCC1.
What is the InChIKey of 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-methoxymethyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid?
The InChIKey is SVLQBNZAINTHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4/c1-40-26(17-7-10-19(30)11-8-17)27-34-22-13-20(31)21(32)14-23(22)36(27)25(16-5-3-2-4-6-16)28(37)35-24-12-9-18(15-33-24)29(38)39/h7-16,25-26H,2-6H2,1H3,(H,38,39)(H,33,35,37).
What are the key properties of 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-methoxymethyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid?
6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-methoxymethyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid has a molecular weight of 552.55 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-methoxymethyl]benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 45279207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).