About [4-fluoro-1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-[4-(5-methyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
[4-fluoro-1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-[4-(5-methyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone (PubChem CID 71068463) has the molecular formula C28H32FN7O
and a molecular weight of 501.61 g/mol. Its IUPAC name is [4-fluoro-1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-[4-(5-methyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-fluoro-1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-[4-(5-methyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone |
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| PubChem CID | 71068463 |
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| Molecular Formula | C28H32FN7O |
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| Molecular Weight | 501.61 g/mol |
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| Exact Mass | 501.27 |
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| IUPAC Name | [4-fluoro-1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-[4-(5-methyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone |
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| SMILES | Cc1ccc2c(c1)nc(-c1ccccn1)n2C1CCN(C(=O)C2(F)CCN(Cc3ccn[nH]3)CC2)CC1 |
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| InChI | InChI=1S/C28H32FN7O/c1-20-5-6-25-24(18-20)32-26(23-4-2-3-12-30-23)36(25)22-8-14-35(15-9-22)27(37)28(29)10-16-34(17-11-28)19-21-7-13-31-33-21/h2-7,12-13,18,22H,8-11,14-17,19H2,1H3,(H,31,33) |
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| InChIKey | LQPPZITXZLIZQD-UHFFFAOYSA-N |
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| XLogP | 4.30 |
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| TPSA | 82.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.61 |
| LogP ≤ 5 | 4.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-fluoro-1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-[4-(5-methyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-fluoro-1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-[4-(5-methyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone (CID 71068463) is [4-fluoro-1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-[4-(5-methyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-fluoro-1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-[4-(5-methyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-fluoro-1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-[4-(5-methyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone is Cc1ccc2c(c1)nc(-c1ccccn1)n2C1CCN(C(=O)C2(F)CCN(Cc3ccn[nH]3)CC2)CC1.
What is the InChIKey of [4-fluoro-1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-[4-(5-methyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is LQPPZITXZLIZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O/c1-20-5-6-25-24(18-20)32-26(23-4-2-3-12-30-23)36(25)22-8-14-35(15-9-22)27(37)28(29)10-16-34(17-11-28)19-21-7-13-31-33-21/h2-7,12-13,18,22H,8-11,14-17,19H2,1H3,(H,31,33).
What are the key properties of [4-fluoro-1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-[4-(5-methyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone?
[4-fluoro-1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-[4-(5-methyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 501.61 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-[4-(5-methyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 71068463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).