About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one (PubChem CID 146485442) has the molecular formula C29H28FN7O2
and a molecular weight of 525.59 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one.
Molecular Properties
| Compound Name | 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one |
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| PubChem CID | 146485442 |
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| Molecular Formula | C29H28FN7O2 |
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| Molecular Weight | 525.59 g/mol |
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| Exact Mass | 525.23 |
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| IUPAC Name | 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one |
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| SMILES | O=C(c1cnccn1)N1CCC(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1 |
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| InChI | InChI=1S/C29H28FN7O2/c30-21-8-5-19(6-9-21)7-10-22-25(35-37(27(22)38)29-33-23-3-1-2-4-24(23)34-29)17-20-11-15-36(16-12-20)28(39)26-18-31-13-14-32-26/h1-6,8-9,13-14,18,20,35H,7,10-12,15-17H2,(H,33,34) |
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| InChIKey | CFXCOYJWTDWNNW-UHFFFAOYSA-N |
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| XLogP | 3.85 |
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| TPSA | 112.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.59 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one (CID 146485442) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one is O=C(c1cnccn1)N1CCC(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one?
The InChIKey is CFXCOYJWTDWNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O2/c30-21-8-5-19(6-9-21)7-10-22-25(35-37(27(22)38)29-33-23-3-1-2-4-24(23)34-29)17-20-11-15-36(16-12-20)28(39)26-18-31-13-14-32-26/h1-6,8-9,13-14,18,20,35H,7,10-12,15-17H2,(H,33,34).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one has a molecular weight of 525.59 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 146485442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).