About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one (PubChem CID 146568915) has the molecular formula C29H27FN6O2
and a molecular weight of 510.57 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one.
Molecular Properties
| Compound Name | 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one |
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| PubChem CID | 146568915 |
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| Molecular Formula | C29H27FN6O2 |
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| Molecular Weight | 510.57 g/mol |
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| Exact Mass | 510.22 |
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| IUPAC Name | 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one |
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| SMILES | O=C(Cc1ccncc1)N1CCCC1c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1 |
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| InChI | InChI=1S/C29H27FN6O2/c30-21-10-7-19(8-11-21)9-12-22-27(25-6-3-17-35(25)26(37)18-20-13-15-31-16-14-20)34-36(28(22)38)29-32-23-4-1-2-5-24(23)33-29/h1-2,4-5,7-8,10-11,13-16,25,34H,3,6,9,12,17-18H2,(H,32,33) |
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| InChIKey | WESATBVQTZHCFA-UHFFFAOYSA-N |
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| XLogP | 4.27 |
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| TPSA | 99.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.57 |
| LogP ≤ 5 | 4.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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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-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one (CID 146568915) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one is O=C(Cc1ccncc1)N1CCCC1c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one?
The InChIKey is WESATBVQTZHCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2/c30-21-10-7-19(8-11-21)9-12-22-27(25-6-3-17-35(25)26(37)18-20-13-15-31-16-14-20)34-36(28(22)38)29-32-23-4-1-2-5-24(23)33-29/h1-2,4-5,7-8,10-11,13-16,25,34H,3,6,9,12,17-18H2,(H,32,33).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one has a molecular weight of 510.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 146568915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).