About 4-[4-(2-fluoroethyl)triazol-1-yl]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
4-[4-(2-fluoroethyl)triazol-1-yl]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (PubChem CID 122193712) has the molecular formula C29H24FN7O
and a molecular weight of 505.56 g/mol. Its IUPAC name is 4-[4-(2-fluoroethyl)triazol-1-yl]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.
Molecular Properties
| Compound Name | 4-[4-(2-fluoroethyl)triazol-1-yl]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline |
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| PubChem CID | 122193712 |
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| Molecular Formula | C29H24FN7O |
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| Molecular Weight | 505.56 g/mol |
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| Exact Mass | 505.20 |
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| IUPAC Name | 4-[4-(2-fluoroethyl)triazol-1-yl]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline |
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| SMILES | Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(-n4cc(CCF)nn4)c4ccccc4n3)cc2)n1 |
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| InChI | InChI=1S/C29H24FN7O/c1-36-18-26(20-11-14-31-15-12-20)29(34-36)21-6-8-24(9-7-21)38-19-23-16-28(25-4-2-3-5-27(25)32-23)37-17-22(10-13-30)33-35-37/h2-9,11-12,14-18H,10,13,19H2,1H3 |
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| InChIKey | WRLHTBBRLZXVDZ-UHFFFAOYSA-N |
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| XLogP | 5.37 |
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| TPSA | 83.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 505.56 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-(2-fluoroethyl)triazol-1-yl]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The IUPAC name of 4-[4-(2-fluoroethyl)triazol-1-yl]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (CID 122193712) is 4-[4-(2-fluoroethyl)triazol-1-yl]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 4-[4-(2-fluoroethyl)triazol-1-yl]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 4-[4-(2-fluoroethyl)triazol-1-yl]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(-n4cc(CCF)nn4)c4ccccc4n3)cc2)n1.
What is the InChIKey of 4-[4-(2-fluoroethyl)triazol-1-yl]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The InChIKey is WRLHTBBRLZXVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN7O/c1-36-18-26(20-11-14-31-15-12-20)29(34-36)21-6-8-24(9-7-21)38-19-23-16-28(25-4-2-3-5-27(25)32-23)37-17-22(10-13-30)33-35-37/h2-9,11-12,14-18H,10,13,19H2,1H3.
What are the key properties of 4-[4-(2-fluoroethyl)triazol-1-yl]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
4-[4-(2-fluoroethyl)triazol-1-yl]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline has a molecular weight of 505.56 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluoroethyl)triazol-1-yl]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 122193712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).