About [4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
[4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone (PubChem CID 21050304) has the molecular formula C29H30BrFN6O
and a molecular weight of 577.50 g/mol. Its IUPAC name is [4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone.
Molecular Properties
| Compound Name | [4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone |
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| PubChem CID | 21050304 |
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| Molecular Formula | C29H30BrFN6O |
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| Molecular Weight | 577.50 g/mol |
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| Exact Mass | 576.16 |
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| IUPAC Name | [4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone |
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| SMILES | O=C(N1CCC(n2c(-c3ccccn3)nc3cc(Br)ccc32)CC1)C1(F)CCN(Cc2ccncc2)CC1 |
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| InChI | InChI=1S/C29H30BrFN6O/c30-22-4-5-26-25(19-22)34-27(24-3-1-2-12-33-24)37(26)23-8-15-36(16-9-23)28(38)29(31)10-17-35(18-11-29)20-21-6-13-32-14-7-21/h1-7,12-14,19,23H,8-11,15-18,20H2 |
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| InChIKey | QCRBBTXFPHJXKQ-UHFFFAOYSA-N |
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| XLogP | 5.42 |
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| TPSA | 67.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.50 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The IUPAC name of [4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone (CID 21050304) is [4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone is O=C(N1CCC(n2c(-c3ccccn3)nc3cc(Br)ccc32)CC1)C1(F)CCN(Cc2ccncc2)CC1.
What is the InChIKey of [4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The InChIKey is QCRBBTXFPHJXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrFN6O/c30-22-4-5-26-25(19-22)34-27(24-3-1-2-12-33-24)37(26)23-8-15-36(16-9-23)28(38)29(31)10-17-35(18-11-29)20-21-6-13-32-14-7-21/h1-7,12-14,19,23H,8-11,15-18,20H2.
What are the key properties of [4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
[4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone has a molecular weight of 577.50 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromo-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 21050304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).