About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 162395691) has the molecular formula C26H17ClF4N6O2
and a molecular weight of 556.91 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea.
Molecular Properties
| Compound Name | 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea |
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| PubChem CID | 162395691 |
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| Molecular Formula | C26H17ClF4N6O2 |
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| Molecular Weight | 556.91 g/mol |
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| Exact Mass | 556.10 |
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| IUPAC Name | 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea |
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| SMILES | Cc1nn(-c2ccc(F)cc2)c2ncnc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c12 |
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| InChI | InChI=1S/C26H17ClF4N6O2/c1-14-22-23(37(36-14)18-7-2-15(28)3-8-18)32-13-33-24(22)39-19-9-4-16(5-10-19)34-25(38)35-17-6-11-21(27)20(12-17)26(29,30)31/h2-13H,1H3,(H2,34,35,38) |
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| InChIKey | AVIROEKUBPFBHC-UHFFFAOYSA-N |
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| XLogP | 7.37 |
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| TPSA | 93.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 556.91 |
| LogP ≤ 5 | 7.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea (CID 162395691) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea is Cc1nn(-c2ccc(F)cc2)c2ncnc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c12.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is AVIROEKUBPFBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF4N6O2/c1-14-22-23(37(36-14)18-7-2-15(28)3-8-18)32-13-33-24(22)39-19-9-4-16(5-10-19)34-25(38)35-17-6-11-21(27)20(12-17)26(29,30)31/h2-13H,1H3,(H2,34,35,38).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 556.91 g/mol, XLogP of 7.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 162395691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).