About 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 66729155) has the molecular formula C27H24F4N6O2
and a molecular weight of 540.52 g/mol. Its IUPAC name is 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-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-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea |
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| PubChem CID | 66729155 |
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| Molecular Formula | C27H24F4N6O2 |
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| Molecular Weight | 540.52 g/mol |
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| Exact Mass | 540.19 |
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| IUPAC Name | 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea |
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| SMILES | Cn1cc(-c2cc(Oc3ccc(F)c(NC(=O)Nc4cc(N5CCCC5)cc(C(F)(F)F)c4)c3)ccn2)cn1 |
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| InChI | InChI=1S/C27H24F4N6O2/c1-36-16-17(15-33-36)24-13-22(6-7-32-24)39-21-4-5-23(28)25(14-21)35-26(38)34-19-10-18(27(29,30)31)11-20(12-19)37-8-2-3-9-37/h4-7,10-16H,2-3,8-9H2,1H3,(H2,34,35,38) |
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| InChIKey | MXEQNSQTYBYWGM-UHFFFAOYSA-N |
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| XLogP | 6.68 |
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| TPSA | 84.31 Ų |
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| H-Bond Donors | 2 |
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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 | 540.52 |
| LogP ≤ 5 | 6.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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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-pyrrolidin-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-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea (CID 66729155) is 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea is Cn1cc(-c2cc(Oc3ccc(F)c(NC(=O)Nc4cc(N5CCCC5)cc(C(F)(F)F)c4)c3)ccn2)cn1.
What is the InChIKey of 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is MXEQNSQTYBYWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N6O2/c1-36-16-17(15-33-36)24-13-22(6-7-32-24)39-21-4-5-23(28)25(14-21)35-26(38)34-19-10-18(27(29,30)31)11-20(12-19)37-8-2-3-9-37/h4-7,10-16H,2-3,8-9H2,1H3,(H2,34,35,38).
What are the key properties of 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 540.52 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 66729155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).