About 2-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-5-(morpholin-4-ylmethyl)benzonitrile
2-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-5-(morpholin-4-ylmethyl)benzonitrile (PubChem CID 134593747) has the molecular formula C28H24Cl2FN5O2
and a molecular weight of 552.44 g/mol. Its IUPAC name is 2-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-5-(morpholin-4-ylmethyl)benzonitrile.
Molecular Properties
| Compound Name | 2-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-5-(morpholin-4-ylmethyl)benzonitrile |
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| PubChem CID | 134593747 |
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| Molecular Formula | C28H24Cl2FN5O2 |
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| Molecular Weight | 552.44 g/mol |
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| Exact Mass | 551.13 |
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| IUPAC Name | 2-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-5-(morpholin-4-ylmethyl)benzonitrile |
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| SMILES | CC(Oc1ccc2[nH]nc(/C=C/c3cc(F)c(CN4CCOCC4)cc3C#N)c2c1)c1c(Cl)cncc1Cl |
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| InChI | InChI=1S/C28H24Cl2FN5O2/c1-17(28-23(29)14-33-15-24(28)30)38-21-3-5-27-22(12-21)26(34-35-27)4-2-18-11-25(31)20(10-19(18)13-32)16-36-6-8-37-9-7-36/h2-5,10-12,14-15,17H,6-9,16H2,1H3,(H,34,35)/b4-2+ |
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| InChIKey | XJYFYQOFPCDIDT-DUXPYHPUSA-N |
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| XLogP | 6.42 |
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| TPSA | 87.06 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.44 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-5-(morpholin-4-ylmethyl)benzonitrile?
The IUPAC name of 2-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-5-(morpholin-4-ylmethyl)benzonitrile (CID 134593747) is 2-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-5-(morpholin-4-ylmethyl)benzonitrile.
What is the SMILES notation for 2-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-5-(morpholin-4-ylmethyl)benzonitrile?
The canonical SMILES for 2-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-5-(morpholin-4-ylmethyl)benzonitrile is CC(Oc1ccc2[nH]nc(/C=C/c3cc(F)c(CN4CCOCC4)cc3C#N)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 2-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-5-(morpholin-4-ylmethyl)benzonitrile?
The InChIKey is XJYFYQOFPCDIDT-DUXPYHPUSA-N. The full InChI is InChI=1S/C28H24Cl2FN5O2/c1-17(28-23(29)14-33-15-24(28)30)38-21-3-5-27-22(12-21)26(34-35-27)4-2-18-11-25(31)20(10-19(18)13-32)16-36-6-8-37-9-7-36/h2-5,10-12,14-15,17H,6-9,16H2,1H3,(H,34,35)/b4-2+.
What are the key properties of 2-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-5-(morpholin-4-ylmethyl)benzonitrile?
2-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-5-(morpholin-4-ylmethyl)benzonitrile has a molecular weight of 552.44 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-4-fluoro-5-(morpholin-4-ylmethyl)benzonitrile is sourced from PubChem (CID 134593747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).