About 3-[4-[4-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid
3-[4-[4-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802540) has the molecular formula C32H32FN3O3
and a molecular weight of 525.62 g/mol. Its IUPAC name is 3-[4-[4-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | 3-[4-[4-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid |
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| PubChem CID | 66802540 |
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| Molecular Formula | C32H32FN3O3 |
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| Molecular Weight | 525.62 g/mol |
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| Exact Mass | 525.24 |
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| IUPAC Name | 3-[4-[4-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid |
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| SMILES | CN1CCC(Oc2cccc(C(=Cc3ccc(C=CC(=O)O)cc3)CCc3ccc4[nH]ncc4c3F)c2)CC1 |
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| InChI | InChI=1S/C32H32FN3O3/c1-36-17-15-27(16-18-36)39-28-4-2-3-25(20-28)26(19-23-7-5-22(6-8-23)9-14-31(37)38)11-10-24-12-13-30-29(32(24)33)21-34-35-30/h2-9,12-14,19-21,27H,10-11,15-18H2,1H3,(H,34,35)(H,37,38) |
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| InChIKey | RQLYGGKBFCOXQP-UHFFFAOYSA-N |
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| XLogP | 6.45 |
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| TPSA | 78.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 525.62 |
| LogP ≤ 5 | 6.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[4-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[4-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid (CID 66802540) is 3-[4-[4-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[4-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[4-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid is CN1CCC(Oc2cccc(C(=Cc3ccc(C=CC(=O)O)cc3)CCc3ccc4[nH]ncc4c3F)c2)CC1.
What is the InChIKey of 3-[4-[4-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is RQLYGGKBFCOXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O3/c1-36-17-15-27(16-18-36)39-28-4-2-3-25(20-28)26(19-23-7-5-22(6-8-23)9-14-31(37)38)11-10-24-12-13-30-29(32(24)33)21-34-35-30/h2-9,12-14,19-21,27H,10-11,15-18H2,1H3,(H,34,35)(H,37,38).
What are the key properties of 3-[4-[4-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid?
3-[4-[4-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 525.62 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).