About 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 66728964) has the molecular formula C27H21F4N7O2
and a molecular weight of 551.50 g/mol. Its IUPAC name is 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea.
Molecular Properties
| Compound Name | 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea |
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| PubChem CID | 66728964 |
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| Molecular Formula | C27H21F4N7O2 |
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| Molecular Weight | 551.50 g/mol |
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| Exact Mass | 551.17 |
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| IUPAC Name | 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea |
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| SMILES | Cc1cn(-c2cc(NC(=O)Nc3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)cc(C(F)(F)F)c2)cn1 |
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| InChI | InChI=1S/C27H21F4N7O2/c1-16-13-38(15-33-16)20-8-18(27(29,30)31)7-19(9-20)35-26(39)36-25-11-21(3-4-23(25)28)40-22-5-6-32-24(10-22)17-12-34-37(2)14-17/h3-15H,1-2H3,(H2,35,36,39) |
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| InChIKey | WUIYRUIORUWPBW-UHFFFAOYSA-N |
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| XLogP | 6.57 |
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| TPSA | 98.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.50 |
| LogP ≤ 5 | 6.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea (CID 66728964) is 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea is Cc1cn(-c2cc(NC(=O)Nc3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is WUIYRUIORUWPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N7O2/c1-16-13-38(15-33-16)20-8-18(27(29,30)31)7-19(9-20)35-26(39)36-25-11-21(3-4-23(25)28)40-22-5-6-32-24(10-22)17-12-34-37(2)14-17/h3-15H,1-2H3,(H2,35,36,39).
What are the key properties of 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 551.50 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 66728964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).