About 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 66728872) has the molecular formula C28H27F4N7O2
and a molecular weight of 569.56 g/mol. Its IUPAC name is 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
Molecular Properties
| Compound Name | 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea |
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| PubChem CID | 66728872 |
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| Molecular Formula | C28H27F4N7O2 |
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| Molecular Weight | 569.56 g/mol |
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| Exact Mass | 569.22 |
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| IUPAC Name | 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea |
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| SMILES | CN(C)C1CCN(c2cc(NC(=O)Nc3ccc(Oc4ccnc(-c5cn[nH]c5)c4)c(F)c3)cc(C(F)(F)F)c2)C1 |
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| InChI | InChI=1S/C28H27F4N7O2/c1-38(2)21-6-8-39(16-21)22-10-18(28(30,31)32)9-20(11-22)37-27(40)36-19-3-4-26(24(29)12-19)41-23-5-7-33-25(13-23)17-14-34-35-15-17/h3-5,7,9-15,21H,6,8,16H2,1-2H3,(H,34,35)(H2,36,37,40) |
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| InChIKey | FSXAONFDDPHTRN-UHFFFAOYSA-N |
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| XLogP | 6.21 |
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| TPSA | 98.41 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.56 |
| LogP ≤ 5 | 6.21 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 66728872) is 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CN(C)C1CCN(c2cc(NC(=O)Nc3ccc(Oc4ccnc(-c5cn[nH]c5)c4)c(F)c3)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is FSXAONFDDPHTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N7O2/c1-38(2)21-6-8-39(16-21)22-10-18(28(30,31)32)9-20(11-22)37-27(40)36-19-3-4-26(24(29)12-19)41-23-5-7-33-25(13-23)17-14-34-35-15-17/h3-5,7,9-15,21H,6,8,16H2,1-2H3,(H,34,35)(H2,36,37,40).
What are the key properties of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 569.56 g/mol, XLogP of 6.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 66728872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).