About (E)-3-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
(E)-3-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 118007446) has the molecular formula C27H24FN3O3
and a molecular weight of 457.51 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid |
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| PubChem CID | 118007446 |
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| Molecular Formula | C27H24FN3O3 |
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| Molecular Weight | 457.51 g/mol |
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| Exact Mass | 457.18 |
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| IUPAC Name | (E)-3-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid |
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| SMILES | CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2n[nH]c(F)c2c1)c1ccc(OC)nc1C |
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| InChI | InChI=1S/C27H24FN3O3/c1-4-20(21-11-13-24(34-3)29-16(21)2)26(18-8-5-17(6-9-18)7-14-25(32)33)19-10-12-23-22(15-19)27(28)31-30-23/h5-15H,4H2,1-3H3,(H,30,31)(H,32,33)/b14-7+,26-20+ |
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| InChIKey | HBMBBDCKVDMBKH-IWPNOEDGSA-N |
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| XLogP | 5.88 |
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| TPSA | 88.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 457.51 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 118007446) is (E)-3-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2n[nH]c(F)c2c1)c1ccc(OC)nc1C.
What is the InChIKey of (E)-3-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is HBMBBDCKVDMBKH-IWPNOEDGSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-4-20(21-11-13-24(34-3)29-16(21)2)26(18-8-5-17(6-9-18)7-14-25(32)33)19-10-12-23-22(15-19)27(28)31-30-23/h5-15H,4H2,1-3H3,(H,30,31)(H,32,33)/b14-7+,26-20+.
What are the key properties of (E)-3-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 457.51 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118007446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).