About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[2-methyl-1-[2-(pyridin-4-ylmethoxy)acetyl]piperidin-4-yl]-1H-pyrazol-3-one
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[2-methyl-1-[2-(pyridin-4-ylmethoxy)acetyl]piperidin-4-yl]-1H-pyrazol-3-one (PubChem CID 155925324) has the molecular formula C32H33FN6O3
and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[2-methyl-1-[2-(pyridin-4-ylmethoxy)acetyl]piperidin-4-yl]-1H-pyrazol-3-one.
Molecular Properties
| Compound Name | 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[2-methyl-1-[2-(pyridin-4-ylmethoxy)acetyl]piperidin-4-yl]-1H-pyrazol-3-one |
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| PubChem CID | 155925324 |
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| Molecular Formula | C32H33FN6O3 |
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| Molecular Weight | 568.65 g/mol |
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| Exact Mass | 568.26 |
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| IUPAC Name | 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[2-methyl-1-[2-(pyridin-4-ylmethoxy)acetyl]piperidin-4-yl]-1H-pyrazol-3-one |
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| SMILES | CC1CC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CCN1C(=O)COCc1ccncc1 |
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| InChI | InChI=1S/C32H33FN6O3/c1-21-18-24(14-17-38(21)29(40)20-42-19-23-12-15-34-16-13-23)30-26(11-8-22-6-9-25(33)10-7-22)31(41)39(37-30)32-35-27-4-2-3-5-28(27)36-32/h2-7,9-10,12-13,15-16,21,24,37H,8,11,14,17-20H2,1H3,(H,35,36) |
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| InChIKey | NHWIIJFQLDVPBG-UHFFFAOYSA-N |
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| XLogP | 4.67 |
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| TPSA | 108.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 568.65 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[2-methyl-1-[2-(pyridin-4-ylmethoxy)acetyl]piperidin-4-yl]-1H-pyrazol-3-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[2-methyl-1-[2-(pyridin-4-ylmethoxy)acetyl]piperidin-4-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[2-methyl-1-[2-(pyridin-4-ylmethoxy)acetyl]piperidin-4-yl]-1H-pyrazol-3-one (CID 155925324) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[2-methyl-1-[2-(pyridin-4-ylmethoxy)acetyl]piperidin-4-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[2-methyl-1-[2-(pyridin-4-ylmethoxy)acetyl]piperidin-4-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[2-methyl-1-[2-(pyridin-4-ylmethoxy)acetyl]piperidin-4-yl]-1H-pyrazol-3-one is CC1CC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CCN1C(=O)COCc1ccncc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[2-methyl-1-[2-(pyridin-4-ylmethoxy)acetyl]piperidin-4-yl]-1H-pyrazol-3-one?
The InChIKey is NHWIIJFQLDVPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O3/c1-21-18-24(14-17-38(21)29(40)20-42-19-23-12-15-34-16-13-23)30-26(11-8-22-6-9-25(33)10-7-22)31(41)39(37-30)32-35-27-4-2-3-5-28(27)36-32/h2-7,9-10,12-13,15-16,21,24,37H,8,11,14,17-20H2,1H3,(H,35,36).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[2-methyl-1-[2-(pyridin-4-ylmethoxy)acetyl]piperidin-4-yl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[2-methyl-1-[2-(pyridin-4-ylmethoxy)acetyl]piperidin-4-yl]-1H-pyrazol-3-one has a molecular weight of 568.65 g/mol, XLogP of 4.67, 9 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-[2-methyl-1-[2-(pyridin-4-ylmethoxy)acetyl]piperidin-4-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 155925324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).