About 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69295495) has the molecular formula C32H29FN8O2
and a molecular weight of 576.64 g/mol. Its IUPAC name is 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
Molecular Properties
| Compound Name | 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea |
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| PubChem CID | 69295495 |
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| Molecular Formula | C32H29FN8O2 |
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| Molecular Weight | 576.64 g/mol |
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| Exact Mass | 576.24 |
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| IUPAC Name | 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea |
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| SMILES | Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cn(C(C)(C)C)nc4-c4ccc5cnccc5c4)c(F)c3)ccn2)cn1 |
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| InChI | InChI=1S/C32H29FN8O2/c1-32(2,3)41-19-29(30(39-41)21-5-6-22-16-34-11-9-20(22)13-21)38-31(42)37-27-8-7-24(14-26(27)33)43-25-10-12-35-28(15-25)23-17-36-40(4)18-23/h5-19H,1-4H3,(H2,37,38,42) |
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| InChIKey | FUEDKGGABYTUBW-UHFFFAOYSA-N |
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| XLogP | 7.22 |
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| TPSA | 111.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.64 |
| LogP ≤ 5 | 7.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 69295495) is 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cn(C(C)(C)C)nc4-c4ccc5cnccc5c4)c(F)c3)ccn2)cn1.
What is the InChIKey of 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is FUEDKGGABYTUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN8O2/c1-32(2,3)41-19-29(30(39-41)21-5-6-22-16-34-11-9-20(22)13-21)38-31(42)37-27-8-7-24(14-26(27)33)43-25-10-12-35-28(15-25)23-17-36-40(4)18-23/h5-19H,1-4H3,(H2,37,38,42).
What are the key properties of 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 576.64 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69295495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).