About 5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine
5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine (PubChem CID 134593635) has the molecular formula C26H24Cl2FN5O2
and a molecular weight of 528.42 g/mol. Its IUPAC name is 5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine.
Molecular Properties
| Compound Name | 5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine |
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| PubChem CID | 134593635 |
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| Molecular Formula | C26H24Cl2FN5O2 |
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| Molecular Weight | 528.42 g/mol |
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| Exact Mass | 527.13 |
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| IUPAC Name | 5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine |
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| SMILES | CC(Oc1ccc2n[nH]c(/C=C(\F)c3ccc(NC4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl |
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| InChI | InChI=1S/C26H24Cl2FN5O2/c1-15(26-20(27)13-30-14-21(26)28)36-18-3-4-23-19(10-18)24(34-33-23)11-22(29)16-2-5-25(31-12-16)32-17-6-8-35-9-7-17/h2-5,10-15,17H,6-9H2,1H3,(H,31,32)(H,33,34)/b22-11- |
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| InChIKey | JGYDHLYJHZOILU-JJFYIABZSA-N |
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| XLogP | 6.86 |
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| TPSA | 84.95 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.42 |
| LogP ≤ 5 | 6.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine?
The IUPAC name of 5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine (CID 134593635) is 5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine.
What is the SMILES notation for 5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine?
The canonical SMILES for 5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine is CC(Oc1ccc2n[nH]c(/C=C(\F)c3ccc(NC4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine?
The InChIKey is JGYDHLYJHZOILU-JJFYIABZSA-N. The full InChI is InChI=1S/C26H24Cl2FN5O2/c1-15(26-20(27)13-30-14-21(26)28)36-18-3-4-23-19(10-18)24(34-33-23)11-22(29)16-2-5-25(31-12-16)32-17-6-8-35-9-7-17/h2-5,10-15,17H,6-9H2,1H3,(H,31,32)(H,33,34)/b22-11-.
What are the key properties of 5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine?
5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine has a molecular weight of 528.42 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine is sourced from PubChem (CID 134593635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).