About [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-morpholin-4-ylmethanone
[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 155040697) has the molecular formula C26H22Cl2FN5O3
and a molecular weight of 542.40 g/mol. Its IUPAC name is [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-morpholin-4-ylmethanone |
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| PubChem CID | 155040697 |
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| Molecular Formula | C26H22Cl2FN5O3 |
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| Molecular Weight | 542.40 g/mol |
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| Exact Mass | 541.11 |
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| IUPAC Name | [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-morpholin-4-ylmethanone |
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| SMILES | C[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(C(=O)N4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl |
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| InChI | InChI=1S/C26H22Cl2FN5O3/c1-15(25-19(27)13-30-14-20(25)28)37-17-3-5-22-18(10-17)24(33-32-22)11-21(29)16-2-4-23(31-12-16)26(35)34-6-8-36-9-7-34/h2-5,10-15H,6-9H2,1H3,(H,32,33)/b21-11-/t15-/m1/s1 |
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| InChIKey | ZESDISIMTBUOTM-ZGFXFUDXSA-N |
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| XLogP | 5.74 |
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| TPSA | 93.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 542.40 |
| LogP ≤ 5 | 5.74 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-morpholin-4-ylmethanone with MolForge
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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]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-morpholin-4-ylmethanone (CID 155040697) is [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-morpholin-4-ylmethanone is C[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(C(=O)N4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is ZESDISIMTBUOTM-ZGFXFUDXSA-N. The full InChI is InChI=1S/C26H22Cl2FN5O3/c1-15(25-19(27)13-30-14-20(25)28)37-17-3-5-22-18(10-17)24(33-32-22)11-21(29)16-2-4-23(31-12-16)26(35)34-6-8-36-9-7-34/h2-5,10-15H,6-9H2,1H3,(H,32,33)/b21-11-/t15-/m1/s1.
What are the key properties of [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-morpholin-4-ylmethanone?
[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 542.40 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155040697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).