About 5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-2-(morpholin-4-ylmethyl)aniline
5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-2-(morpholin-4-ylmethyl)aniline (PubChem CID 134593708) has the molecular formula C27H26Cl2FN5O2
and a molecular weight of 542.44 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-(morpholin-4-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-(morpholin-4-ylmethyl)aniline |
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| PubChem CID | 134593708 |
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| Molecular Formula | C27H26Cl2FN5O2 |
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| Molecular Weight | 542.44 g/mol |
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| Exact Mass | 541.14 |
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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-(morpholin-4-ylmethyl)aniline |
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| SMILES | CC(Oc1ccc2[nH]nc(/C=C/c3cc(N)c(CN4CCOCC4)cc3F)c2c1)c1c(Cl)cncc1Cl |
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| InChI | InChI=1S/C27H26Cl2FN5O2/c1-16(27-21(28)13-32-14-22(27)29)37-19-3-5-26-20(12-19)25(33-34-26)4-2-17-11-24(31)18(10-23(17)30)15-35-6-8-36-9-7-35/h2-5,10-14,16H,6-9,15,31H2,1H3,(H,33,34)/b4-2+ |
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| InChIKey | HCBJSRYFMQVIHO-DUXPYHPUSA-N |
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| XLogP | 6.13 |
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| TPSA | 89.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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 | 542.44 |
| LogP ≤ 5 | 6.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-(morpholin-4-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-(morpholin-4-ylmethyl)aniline (CID 134593708) is 5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-2-(morpholin-4-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-(morpholin-4-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-(morpholin-4-ylmethyl)aniline is CC(Oc1ccc2[nH]nc(/C=C/c3cc(N)c(CN4CCOCC4)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-(morpholin-4-ylmethyl)aniline?
The InChIKey is HCBJSRYFMQVIHO-DUXPYHPUSA-N. The full InChI is InChI=1S/C27H26Cl2FN5O2/c1-16(27-21(28)13-32-14-22(27)29)37-19-3-5-26-20(12-19)25(33-34-26)4-2-17-11-24(31)18(10-23(17)30)15-35-6-8-36-9-7-35/h2-5,10-14,16H,6-9,15,31H2,1H3,(H,33,34)/b4-2+.
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-(morpholin-4-ylmethyl)aniline?
5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-2-(morpholin-4-ylmethyl)aniline has a molecular weight of 542.44 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(morpholin-4-ylmethyl)aniline is sourced from PubChem (CID 134593708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).