About 1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 66729003) has the molecular formula C26H19F4N7O2
and a molecular weight of 537.48 g/mol. Its IUPAC name is 1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea.
Molecular Properties
| Compound Name | 1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea |
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| PubChem CID | 66729003 |
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| Molecular Formula | C26H19F4N7O2 |
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| Molecular Weight | 537.48 g/mol |
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| Exact Mass | 537.15 |
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| IUPAC Name | 1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea |
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| SMILES | Cc1cn(-c2cc(NC(=O)Nc3cc(Oc4cccc(-c5cn[nH]c5)n4)ccc3F)cc(C(F)(F)F)c2)cn1 |
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| InChI | InChI=1S/C26H19F4N7O2/c1-15-13-37(14-31-15)19-8-17(26(28,29)30)7-18(9-19)34-25(38)36-23-10-20(5-6-21(23)27)39-24-4-2-3-22(35-24)16-11-32-33-12-16/h2-14H,1H3,(H,32,33)(H2,34,36,38) |
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| InChIKey | ZQJSZGUYIIJLRE-UHFFFAOYSA-N |
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| XLogP | 6.56 |
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| TPSA | 109.75 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.48 |
| LogP ≤ 5 | 6.56 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea (CID 66729003) is 1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea is Cc1cn(-c2cc(NC(=O)Nc3cc(Oc4cccc(-c5cn[nH]c5)n4)ccc3F)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is ZQJSZGUYIIJLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N7O2/c1-15-13-37(14-31-15)19-8-17(26(28,29)30)7-18(9-19)34-25(38)36-23-10-20(5-6-21(23)27)39-24-4-2-3-22(35-24)16-11-32-33-12-16/h2-14H,1H3,(H,32,33)(H2,34,36,38).
What are the key properties of 1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 537.48 g/mol, XLogP of 6.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 66729003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).