About 4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]morpholine
4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]morpholine (PubChem CID 134593607) has the molecular formula C26H24Cl2FN5O2
and a molecular weight of 528.42 g/mol. Its IUPAC name is 4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]morpholine.
Molecular Properties
| Compound Name | 4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]morpholine |
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| PubChem CID | 134593607 |
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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 | 4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]morpholine |
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| SMILES | C[C@@H](Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CN4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl |
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| InChI | InChI=1S/C26H24Cl2FN5O2/c1-16(25-21(27)13-30-14-22(25)28)36-19-4-5-24-20(11-19)26(33-32-24)23(29)10-17-2-3-18(31-12-17)15-34-6-8-35-9-7-34/h2-5,10-14,16H,6-9,15H2,1H3,(H,32,33)/b23-10-/t16-/m1/s1 |
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| InChIKey | CBLBLWIOOCYWEM-SQTWMXCFSA-N |
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| XLogP | 6.10 |
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| TPSA | 76.16 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 | 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 | 6.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]morpholine?
The IUPAC name of 4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]morpholine (CID 134593607) is 4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]morpholine.
What is the SMILES notation for 4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]morpholine?
The canonical SMILES for 4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]morpholine is C[C@@H](Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CN4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]morpholine?
The InChIKey is CBLBLWIOOCYWEM-SQTWMXCFSA-N. The full InChI is InChI=1S/C26H24Cl2FN5O2/c1-16(25-21(27)13-30-14-22(25)28)36-19-4-5-24-20(11-19)26(33-32-24)23(29)10-17-2-3-18(31-12-17)15-34-6-8-35-9-7-34/h2-5,10-14,16H,6-9,15H2,1H3,(H,32,33)/b23-10-/t16-/m1/s1.
What are the key properties of 4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]morpholine?
4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]morpholine has a molecular weight of 528.42 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]morpholine is sourced from PubChem (CID 134593607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).