About 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol
4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol (PubChem CID 170445259) has the molecular formula C26H30FN5O2
and a molecular weight of 463.56 g/mol. Its IUPAC name is 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol.
Molecular Properties
| Compound Name | 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol |
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| PubChem CID | 170445259 |
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| Molecular Formula | C26H30FN5O2 |
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| Molecular Weight | 463.56 g/mol |
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| Exact Mass | 463.24 |
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| IUPAC Name | 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol |
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| SMILES | CN1CCC(n2cc(-c3cnc(N)c(OCc4cccc(C#CC(C)(O)CF)c4)c3)cn2)CC1 |
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| InChI | InChI=1S/C26H30FN5O2/c1-26(33,18-27)9-6-19-4-3-5-20(12-19)17-34-24-13-21(14-29-25(24)28)22-15-30-32(16-22)23-7-10-31(2)11-8-23/h3-5,12-16,23,33H,7-8,10-11,17-18H2,1-2H3,(H2,28,29) |
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| InChIKey | XHSBYNJKTBFDGR-UHFFFAOYSA-N |
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| XLogP | 3.44 |
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| TPSA | 89.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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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 | 463.56 |
| LogP ≤ 5 | 3.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol (CID 170445259) is 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol is CN1CCC(n2cc(-c3cnc(N)c(OCc4cccc(C#CC(C)(O)CF)c4)c3)cn2)CC1.
What is the InChIKey of 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol?
The InChIKey is XHSBYNJKTBFDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-26(33,18-27)9-6-19-4-3-5-20(12-19)17-34-24-13-21(14-29-25(24)28)22-15-30-32(16-22)23-7-10-31(2)11-8-23/h3-5,12-16,23,33H,7-8,10-11,17-18H2,1-2H3,(H2,28,29).
What are the key properties of 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol?
4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol has a molecular weight of 463.56 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 170445259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).