About 4-[[6-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyridazin-3-yl]methyl]morpholine
4-[[6-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyridazin-3-yl]methyl]morpholine (PubChem CID 134593594) has the molecular formula C25H23Cl2FN6O2
and a molecular weight of 529.40 g/mol. Its IUPAC name is 4-[[6-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyridazin-3-yl]methyl]morpholine.
Molecular Properties
| Compound Name | 4-[[6-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyridazin-3-yl]methyl]morpholine |
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| PubChem CID | 134593594 |
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| Molecular Formula | C25H23Cl2FN6O2 |
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| Molecular Weight | 529.40 g/mol |
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| Exact Mass | 528.12 |
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| IUPAC Name | 4-[[6-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyridazin-3-yl]methyl]morpholine |
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| SMILES | CC(Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CN4CCOCC4)nn3)c2c1)c1c(Cl)cncc1Cl |
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| InChI | InChI=1S/C25H23Cl2FN6O2/c1-15(24-20(26)12-29-13-21(24)27)36-18-4-5-23-19(11-18)25(33-32-23)22(28)10-16-2-3-17(31-30-16)14-34-6-8-35-9-7-34/h2-5,10-13,15H,6-9,14H2,1H3,(H,32,33)/b22-10- |
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| InChIKey | NRXOBHNIVVPKLL-YVNNLAQVSA-N |
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| XLogP | 5.49 |
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| TPSA | 89.05 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.40 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[6-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyridazin-3-yl]methyl]morpholine?
The IUPAC name of 4-[[6-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyridazin-3-yl]methyl]morpholine (CID 134593594) is 4-[[6-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyridazin-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[6-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyridazin-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[6-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyridazin-3-yl]methyl]morpholine is CC(Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CN4CCOCC4)nn3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 4-[[6-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyridazin-3-yl]methyl]morpholine?
The InChIKey is NRXOBHNIVVPKLL-YVNNLAQVSA-N. The full InChI is InChI=1S/C25H23Cl2FN6O2/c1-15(24-20(26)12-29-13-21(24)27)36-18-4-5-23-19(11-18)25(33-32-23)22(28)10-16-2-3-17(31-30-16)14-34-6-8-35-9-7-34/h2-5,10-13,15H,6-9,14H2,1H3,(H,32,33)/b22-10-.
What are the key properties of 4-[[6-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyridazin-3-yl]methyl]morpholine?
4-[[6-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyridazin-3-yl]methyl]morpholine has a molecular weight of 529.40 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyridazin-3-yl]methyl]morpholine is sourced from PubChem (CID 134593594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).