About [4-fluoro-1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
[4-fluoro-1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 21050373) has the molecular formula C28H32FN7O
and a molecular weight of 501.61 g/mol. Its IUPAC name is [4-fluoro-1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-fluoro-1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone |
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| PubChem CID | 21050373 |
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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-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone |
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| SMILES | Cn1ccc(CN2CCC(F)(C(=O)N3CCC(n4c(-c5ccccn5)nc5cccnc54)CC3)CC2)c1 |
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| InChI | InChI=1S/C28H32FN7O/c1-33-14-7-21(19-33)20-34-17-10-28(29,11-18-34)27(37)35-15-8-22(9-16-35)36-25-24(6-4-13-31-25)32-26(36)23-5-2-3-12-30-23/h2-7,12-14,19,22H,8-11,15-18,20H2,1H3 |
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| InChIKey | RCVKGKJHIMQJBB-UHFFFAOYSA-N |
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| XLogP | 4.00 |
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| TPSA | 72.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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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 | 4.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [4-fluoro-1-[(1-methylpyrrol-3-yl)methyl]piperidin-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 [4-fluoro-1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-fluoro-1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (CID 21050373) is [4-fluoro-1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-fluoro-1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-fluoro-1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is Cn1ccc(CN2CCC(F)(C(=O)N3CCC(n4c(-c5ccccn5)nc5cccnc54)CC3)CC2)c1.
What is the InChIKey of [4-fluoro-1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is RCVKGKJHIMQJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O/c1-33-14-7-21(19-33)20-34-17-10-28(29,11-18-34)27(37)35-15-8-22(9-16-35)36-25-24(6-4-13-31-25)32-26(36)23-5-2-3-12-30-23/h2-7,12-14,19,22H,8-11,15-18,20H2,1H3.
What are the key properties of [4-fluoro-1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
[4-fluoro-1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 501.61 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 21050373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).