About 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone
1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone (PubChem CID 91801109) has the molecular formula C26H30N6O3
and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone |
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| PubChem CID | 91801109 |
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| Molecular Formula | C26H30N6O3 |
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| Molecular Weight | 474.57 g/mol |
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| Exact Mass | 474.24 |
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| IUPAC Name | 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone |
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| SMILES | [C-]#[N+]c1cc(-c2ccnc(Nc3cnn(CCOC)c3)c2)ccc1OCC1CCN(C(C)=O)CC1 |
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| InChI | InChI=1S/C26H30N6O3/c1-19(33)31-10-7-20(8-11-31)18-35-25-5-4-21(14-24(25)27-2)22-6-9-28-26(15-22)30-23-16-29-32(17-23)12-13-34-3/h4-6,9,14-17,20H,7-8,10-13,18H2,1,3H3,(H,28,30) |
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| InChIKey | ABRPYEJYCROVEY-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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| TPSA | 85.87 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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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 | 474.57 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 1 |
| 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-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone (CID 91801109) is 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone is [C-]#[N+]c1cc(-c2ccnc(Nc3cnn(CCOC)c3)c2)ccc1OCC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone?
The InChIKey is ABRPYEJYCROVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-19(33)31-10-7-20(8-11-31)18-35-25-5-4-21(14-24(25)27-2)22-6-9-28-26(15-22)30-23-16-29-32(17-23)12-13-34-3/h4-6,9,14-17,20H,7-8,10-13,18H2,1,3H3,(H,28,30).
What are the key properties of 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone?
1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone has a molecular weight of 474.57 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91801109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).