About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxy-6-methylpyridine-3-carboxamide
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxy-6-methylpyridine-3-carboxamide (PubChem CID 155074100) has the molecular formula C25H22F4N6O4
and a molecular weight of 546.48 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxy-6-methylpyridine-3-carboxamide.
Molecular Properties
| Compound Name | 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxy-6-methylpyridine-3-carboxamide |
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| PubChem CID | 155074100 |
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| Molecular Formula | C25H22F4N6O4 |
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| Molecular Weight | 546.48 g/mol |
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| Exact Mass | 546.16 |
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| IUPAC Name | 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxy-6-methylpyridine-3-carboxamide |
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| SMILES | COc1nc(C)c(-c2ccc3nc(NC(C)=O)cn3n2)cc1C(=O)NC(C)c1cc(OC(F)(F)F)ccc1F |
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| InChI | InChI=1S/C25H22F4N6O4/c1-12(16-9-15(5-6-19(16)26)39-25(27,28)29)30-23(37)18-10-17(13(2)31-24(18)38-4)20-7-8-22-33-21(32-14(3)36)11-35(22)34-20/h5-12H,1-4H3,(H,30,37)(H,32,36) |
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| InChIKey | JENJKXDDENQRMK-UHFFFAOYSA-N |
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| XLogP | 4.60 |
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| TPSA | 119.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 546.48 |
| LogP ≤ 5 | 4.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxy-6-methylpyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxy-6-methylpyridine-3-carboxamide (CID 155074100) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxy-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxy-6-methylpyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxy-6-methylpyridine-3-carboxamide is COc1nc(C)c(-c2ccc3nc(NC(C)=O)cn3n2)cc1C(=O)NC(C)c1cc(OC(F)(F)F)ccc1F.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxy-6-methylpyridine-3-carboxamide?
The InChIKey is JENJKXDDENQRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N6O4/c1-12(16-9-15(5-6-19(16)26)39-25(27,28)29)30-23(37)18-10-17(13(2)31-24(18)38-4)20-7-8-22-33-21(32-14(3)36)11-35(22)34-20/h5-12H,1-4H3,(H,30,37)(H,32,36).
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxy-6-methylpyridine-3-carboxamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxy-6-methylpyridine-3-carboxamide has a molecular weight of 546.48 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxy-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 155074100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).