About [1-[[5-(aminomethyl)furan-2-yl]methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
[1-[[5-(aminomethyl)furan-2-yl]methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 21050204) has the molecular formula C28H32FN7O2
and a molecular weight of 517.61 g/mol. Its IUPAC name is [1-[[5-(aminomethyl)furan-2-yl]methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-[[5-(aminomethyl)furan-2-yl]methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone |
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| PubChem CID | 21050204 |
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| Molecular Formula | C28H32FN7O2 |
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| Molecular Weight | 517.61 g/mol |
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| Exact Mass | 517.26 |
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| IUPAC Name | [1-[[5-(aminomethyl)furan-2-yl]methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone |
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| SMILES | NCc1ccc(CN2CCC(F)(C(=O)N3CCC(n4c(-c5ccccn5)nc5cccnc54)CC3)CC2)o1 |
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| InChI | InChI=1S/C28H32FN7O2/c29-28(10-16-34(17-11-28)19-22-7-6-21(18-30)38-22)27(37)35-14-8-20(9-15-35)36-25-24(5-3-13-32-25)33-26(36)23-4-1-2-12-31-23/h1-7,12-13,20H,8-11,14-19,30H2 |
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| InChIKey | DHLZPMUSFWYUGW-UHFFFAOYSA-N |
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| XLogP | 3.71 |
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| TPSA | 106.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 517.61 |
| LogP ≤ 5 | 3.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [1-[[5-(aminomethyl)furan-2-yl]methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[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 [1-[[5-(aminomethyl)furan-2-yl]methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-[[5-(aminomethyl)furan-2-yl]methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (CID 21050204) is [1-[[5-(aminomethyl)furan-2-yl]methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[[5-(aminomethyl)furan-2-yl]methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[[5-(aminomethyl)furan-2-yl]methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is NCc1ccc(CN2CCC(F)(C(=O)N3CCC(n4c(-c5ccccn5)nc5cccnc54)CC3)CC2)o1.
What is the InChIKey of [1-[[5-(aminomethyl)furan-2-yl]methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is DHLZPMUSFWYUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O2/c29-28(10-16-34(17-11-28)19-22-7-6-21(18-30)38-22)27(37)35-14-8-20(9-15-35)36-25-24(5-3-13-32-25)33-26(36)23-4-1-2-12-31-23/h1-7,12-13,20H,8-11,14-19,30H2.
What are the key properties of [1-[[5-(aminomethyl)furan-2-yl]methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
[1-[[5-(aminomethyl)furan-2-yl]methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 517.61 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-(aminomethyl)furan-2-yl]methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 21050204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).