About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methoxypyridine-3-carboxamide
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methoxypyridine-3-carboxamide (PubChem CID 155074218) has the molecular formula C23H18F4N6O3
and a molecular weight of 502.43 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methoxypyridine-3-carboxamide.
Molecular Properties
| Compound Name | 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methoxypyridine-3-carboxamide |
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| PubChem CID | 155074218 |
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| Molecular Formula | C23H18F4N6O3 |
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| Molecular Weight | 502.43 g/mol |
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| Exact Mass | 502.14 |
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| IUPAC Name | 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methoxypyridine-3-carboxamide |
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| SMILES | COc1ncc(-c2ccc3nc(NC(C)=O)cn3n2)cc1C(=O)NCc1cc(C(F)(F)F)ccc1F |
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| InChI | InChI=1S/C23H18F4N6O3/c1-12(34)30-19-11-33-20(31-19)6-5-18(32-33)14-8-16(22(36-2)29-10-14)21(35)28-9-13-7-15(23(25,26)27)3-4-17(13)24/h3-8,10-11H,9H2,1-2H3,(H,28,35)(H,30,34) |
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| InChIKey | YMXYWBGJKZDGFG-UHFFFAOYSA-N |
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| XLogP | 3.85 |
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| TPSA | 110.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.43 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methoxypyridine-3-carboxamide (CID 155074218) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2ccc3nc(NC(C)=O)cn3n2)cc1C(=O)NCc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methoxypyridine-3-carboxamide?
The InChIKey is YMXYWBGJKZDGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O3/c1-12(34)30-19-11-33-20(31-19)6-5-18(32-33)14-8-16(22(36-2)29-10-14)21(35)28-9-13-7-15(23(25,26)27)3-4-17(13)24/h3-8,10-11H,9H2,1-2H3,(H,28,35)(H,30,34).
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methoxypyridine-3-carboxamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 502.43 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155074218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).