About 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 118596638) has the molecular formula C28H20F3N9O3
and a molecular weight of 587.52 g/mol. Its IUPAC name is 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea.
Molecular Properties
| Compound Name | 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea |
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| PubChem CID | 118596638 |
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| Molecular Formula | C28H20F3N9O3 |
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| Molecular Weight | 587.52 g/mol |
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| Exact Mass | 587.16 |
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| IUPAC Name | 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea |
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| SMILES | COc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-n5cccn5)cn4)cc3)n2n1 |
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| InChI | InChI=1S/C28H20F3N9O3/c1-42-25-10-9-24-32-16-23(40(24)38-25)17-3-6-20(7-4-17)43-27-33-14-19(15-34-27)36-26(41)37-21-13-18(28(29,30)31)5-8-22(21)39-12-2-11-35-39/h2-16H,1H3,(H2,36,37,41) |
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| InChIKey | WLMBKUHIVMISJJ-UHFFFAOYSA-N |
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| XLogP | 5.84 |
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| TPSA | 133.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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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 | 587.52 |
| LogP ≤ 5 | 5.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea (CID 118596638) is 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea is COc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-n5cccn5)cn4)cc3)n2n1.
What is the InChIKey of 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is WLMBKUHIVMISJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N9O3/c1-42-25-10-9-24-32-16-23(40(24)38-25)17-3-6-20(7-4-17)43-27-33-14-19(15-34-27)36-26(41)37-21-13-18(28(29,30)31)5-8-22(21)39-12-2-11-35-39/h2-16H,1H3,(H2,36,37,41).
What are the key properties of 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 587.52 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).