About 5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-2-(piperidin-1-ylmethyl)aniline
5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-2-(piperidin-1-ylmethyl)aniline (PubChem CID 135298129) has the molecular formula C28H28Cl2FN5O
and a molecular weight of 540.47 g/mol. Its IUPAC name is 5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-2-(piperidin-1-ylmethyl)aniline.
Molecular Properties
| Compound Name | 5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-2-(piperidin-1-ylmethyl)aniline |
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| PubChem CID | 135298129 |
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| Molecular Formula | C28H28Cl2FN5O |
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| Molecular Weight | 540.47 g/mol |
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| Exact Mass | 539.17 |
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| IUPAC Name | 5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-2-(piperidin-1-ylmethyl)aniline |
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| SMILES | CC(Oc1ccc2[nH]nc(/C=C/c3cc(N)c(CN4CCCCC4)cc3F)c2c1)c1c(Cl)cncc1Cl |
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| InChI | InChI=1S/C28H28Cl2FN5O/c1-17(28-22(29)14-33-15-23(28)30)37-20-6-8-27-21(13-20)26(34-35-27)7-5-18-12-25(32)19(11-24(18)31)16-36-9-3-2-4-10-36/h5-8,11-15,17H,2-4,9-10,16,32H2,1H3,(H,34,35)/b7-5+ |
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| InChIKey | FHOWOKWNOFZBMD-FNORWQNLSA-N |
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| XLogP | 7.28 |
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| TPSA | 80.06 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.47 |
| LogP ≤ 5 | 7.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-2-(piperidin-1-ylmethyl)aniline?
The IUPAC name of 5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-2-(piperidin-1-ylmethyl)aniline (CID 135298129) is 5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-2-(piperidin-1-ylmethyl)aniline.
What is the SMILES notation for 5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-2-(piperidin-1-ylmethyl)aniline?
The canonical SMILES for 5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-2-(piperidin-1-ylmethyl)aniline is CC(Oc1ccc2[nH]nc(/C=C/c3cc(N)c(CN4CCCCC4)cc3F)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-2-(piperidin-1-ylmethyl)aniline?
The InChIKey is FHOWOKWNOFZBMD-FNORWQNLSA-N. The full InChI is InChI=1S/C28H28Cl2FN5O/c1-17(28-22(29)14-33-15-23(28)30)37-20-6-8-27-21(13-20)26(34-35-27)7-5-18-12-25(32)19(11-24(18)31)16-36-9-3-2-4-10-36/h5-8,11-15,17H,2-4,9-10,16,32H2,1H3,(H,34,35)/b7-5+.
What are the key properties of 5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-2-(piperidin-1-ylmethyl)aniline?
5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-2-(piperidin-1-ylmethyl)aniline has a molecular weight of 540.47 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-2-(piperidin-1-ylmethyl)aniline is sourced from PubChem (CID 135298129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).