About [4-fluoro-1-(pyridin-3-ylmethyl)piperidin-4-yl]-[4-[2-[(Z)-pent-2-enyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone
[4-fluoro-1-(pyridin-3-ylmethyl)piperidin-4-yl]-[4-[2-[(Z)-pent-2-enyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone (PubChem CID 143495479) has the molecular formula C28H35FN6O
and a molecular weight of 490.63 g/mol. Its IUPAC name is [4-fluoro-1-(pyridin-3-ylmethyl)piperidin-4-yl]-[4-[2-[(Z)-pent-2-enyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-fluoro-1-(pyridin-3-ylmethyl)piperidin-4-yl]-[4-[2-[(Z)-pent-2-enyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone |
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| PubChem CID | 143495479 |
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| Molecular Formula | C28H35FN6O |
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| Molecular Weight | 490.63 g/mol |
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| Exact Mass | 490.29 |
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| IUPAC Name | [4-fluoro-1-(pyridin-3-ylmethyl)piperidin-4-yl]-[4-[2-[(Z)-pent-2-enyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone |
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| SMILES | CC/C=C\Cc1nc2cccnc2n1C1CCN(C(=O)C2(F)CCN(Cc3cccnc3)CC2)CC1 |
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| InChI | InChI=1S/C28H35FN6O/c1-2-3-4-9-25-32-24-8-6-15-31-26(24)35(25)23-10-16-34(17-11-23)27(36)28(29)12-18-33(19-13-28)21-22-7-5-14-30-20-22/h3-8,14-15,20,23H,2,9-13,16-19,21H2,1H3/b4-3- |
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| InChIKey | SIOKPHGGFUHATR-ARJAWSKDSA-N |
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| XLogP | 4.50 |
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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 | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 490.63 |
| LogP ≤ 5 | 4.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze [4-fluoro-1-(pyridin-3-ylmethyl)piperidin-4-yl]-[4-[2-[(Z)-pent-2-enyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-fluoro-1-(pyridin-3-ylmethyl)piperidin-4-yl]-[4-[2-[(Z)-pent-2-enyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone?
The IUPAC name of [4-fluoro-1-(pyridin-3-ylmethyl)piperidin-4-yl]-[4-[2-[(Z)-pent-2-enyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone (CID 143495479) is [4-fluoro-1-(pyridin-3-ylmethyl)piperidin-4-yl]-[4-[2-[(Z)-pent-2-enyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-fluoro-1-(pyridin-3-ylmethyl)piperidin-4-yl]-[4-[2-[(Z)-pent-2-enyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for [4-fluoro-1-(pyridin-3-ylmethyl)piperidin-4-yl]-[4-[2-[(Z)-pent-2-enyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone is CC/C=C\Cc1nc2cccnc2n1C1CCN(C(=O)C2(F)CCN(Cc3cccnc3)CC2)CC1.
What is the InChIKey of [4-fluoro-1-(pyridin-3-ylmethyl)piperidin-4-yl]-[4-[2-[(Z)-pent-2-enyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone?
The InChIKey is SIOKPHGGFUHATR-ARJAWSKDSA-N. The full InChI is InChI=1S/C28H35FN6O/c1-2-3-4-9-25-32-24-8-6-15-31-26(24)35(25)23-10-16-34(17-11-23)27(36)28(29)12-18-33(19-13-28)21-22-7-5-14-30-20-22/h3-8,14-15,20,23H,2,9-13,16-19,21H2,1H3/b4-3-.
What are the key properties of [4-fluoro-1-(pyridin-3-ylmethyl)piperidin-4-yl]-[4-[2-[(Z)-pent-2-enyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone?
[4-fluoro-1-(pyridin-3-ylmethyl)piperidin-4-yl]-[4-[2-[(Z)-pent-2-enyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone has a molecular weight of 490.63 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-1-(pyridin-3-ylmethyl)piperidin-4-yl]-[4-[2-[(Z)-pent-2-enyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 143495479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).