About 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine
5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine (PubChem CID 135298169) has the molecular formula C27H26Cl2FN5O2
and a molecular weight of 542.44 g/mol. Its IUPAC name is 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine.
Molecular Properties
| Compound Name | 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine |
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| PubChem CID | 135298169 |
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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-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine |
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| SMILES | CNc1ccc(/C(F)=C/c2nn(C3CCCCO3)c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)cn1 |
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| InChI | InChI=1S/C27H26Cl2FN5O2/c1-16(27-20(28)14-32-15-21(27)29)37-18-7-8-24-19(11-18)23(34-35(24)26-5-3-4-10-36-26)12-22(30)17-6-9-25(31-2)33-13-17/h6-9,11-16,26H,3-5,10H2,1-2H3,(H,31,33)/b22-12-/t16-,26?/m1/s1 |
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| InChIKey | GPZFXMHOKDCPPK-LQBXJTPDSA-N |
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| XLogP | 7.48 |
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| TPSA | 74.09 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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 | 7.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine?
The IUPAC name of 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine (CID 135298169) is 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine.
What is the SMILES notation for 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine?
The canonical SMILES for 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine is CNc1ccc(/C(F)=C/c2nn(C3CCCCO3)c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)cn1.
What is the InChIKey of 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine?
The InChIKey is GPZFXMHOKDCPPK-LQBXJTPDSA-N. The full InChI is InChI=1S/C27H26Cl2FN5O2/c1-16(27-20(28)14-32-15-21(27)29)37-18-7-8-24-19(11-18)23(34-35(24)26-5-3-4-10-36-26)12-22(30)17-6-9-25(31-2)33-13-17/h6-9,11-16,26H,3-5,10H2,1-2H3,(H,31,33)/b22-12-/t16-,26?/m1/s1.
What are the key properties of 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine?
5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine has a molecular weight of 542.44 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-methylpyridin-2-amine is sourced from PubChem (CID 135298169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).