About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylpyridine-3-carboxamide
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylpyridine-3-carboxamide (PubChem CID 142581037) 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-(trifluoromethoxy)phenyl]methyl]-2-methylpyridine-3-carboxamide.
Molecular Properties
| Compound Name | 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylpyridine-3-carboxamide |
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| PubChem CID | 142581037 |
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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-(trifluoromethoxy)phenyl]methyl]-2-methylpyridine-3-carboxamide |
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| SMILES | CC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)NCc4cc(OC(F)(F)F)ccc4F)c3)ccc2n1 |
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| InChI | InChI=1S/C23H18F4N6O3/c1-12-17(22(35)29-9-14-7-16(3-4-18(14)24)36-23(25,26)27)8-15(10-28-12)19-5-6-21-31-20(30-13(2)34)11-33(21)32-19/h3-8,10-11H,9H2,1-2H3,(H,29,35)(H,30,34) |
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| InChIKey | LXWMSZGNIYMMBU-UHFFFAOYSA-N |
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| XLogP | 4.03 |
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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 | 4.03 |
| 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-(trifluoromethoxy)phenyl]methyl]-2-methylpyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylpyridine-3-carboxamide (CID 142581037) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylpyridine-3-carboxamide is CC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)NCc4cc(OC(F)(F)F)ccc4F)c3)ccc2n1.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylpyridine-3-carboxamide?
The InChIKey is LXWMSZGNIYMMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O3/c1-12-17(22(35)29-9-14-7-16(3-4-18(14)24)36-23(25,26)27)8-15(10-28-12)19-5-6-21-31-20(30-13(2)34)11-33(21)32-19/h3-8,10-11H,9H2,1-2H3,(H,29,35)(H,30,34).
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylpyridine-3-carboxamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylpyridine-3-carboxamide has a molecular weight of 502.43 g/mol, XLogP of 4.03, 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-(trifluoromethoxy)phenyl]methyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 142581037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).