About 1-[4-[[2-isocyano-4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone
1-[4-[[2-isocyano-4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone (PubChem CID 91801111) has the molecular formula C28H33N7O2
and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-[4-[[2-isocyano-4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[[2-isocyano-4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone |
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| PubChem CID | 91801111 |
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| Molecular Formula | C28H33N7O2 |
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| Molecular Weight | 499.62 g/mol |
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| Exact Mass | 499.27 |
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| IUPAC Name | 1-[4-[[2-isocyano-4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone |
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| SMILES | [C-]#[N+]c1cc(-c2ccnc(Nc3cnn(C4CCNCC4)c3)c2)ccc1OCC1CCN(C(C)=O)CC1 |
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| InChI | InChI=1S/C28H33N7O2/c1-20(36)34-13-8-21(9-14-34)19-37-27-4-3-22(15-26(27)29-2)23-5-12-31-28(16-23)33-24-17-32-35(18-24)25-6-10-30-11-7-25/h3-5,12,15-18,21,25,30H,6-11,13-14,19H2,1H3,(H,31,33) |
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| InChIKey | FXVJSXSUAHDVQQ-UHFFFAOYSA-N |
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| XLogP | 4.80 |
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| TPSA | 88.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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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 | 499.62 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[[2-isocyano-4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-isocyano-4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone (CID 91801111) is 1-[4-[[2-isocyano-4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-isocyano-4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-isocyano-4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone is [C-]#[N+]c1cc(-c2ccnc(Nc3cnn(C4CCNCC4)c3)c2)ccc1OCC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[[2-isocyano-4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone?
The InChIKey is FXVJSXSUAHDVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-20(36)34-13-8-21(9-14-34)19-37-27-4-3-22(15-26(27)29-2)23-5-12-31-28(16-23)33-24-17-32-35(18-24)25-6-10-30-11-7-25/h3-5,12,15-18,21,25,30H,6-11,13-14,19H2,1H3,(H,31,33).
What are the key properties of 1-[4-[[2-isocyano-4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone?
1-[4-[[2-isocyano-4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone has a molecular weight of 499.62 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-isocyano-4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91801111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).