About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide (PubChem CID 155074231) has the molecular formula C24H18ClF4N5O3
and a molecular weight of 535.89 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide.
Molecular Properties
| Compound Name | 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide |
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| PubChem CID | 155074231 |
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| Molecular Formula | C24H18ClF4N5O3 |
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| Molecular Weight | 535.89 g/mol |
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| Exact Mass | 535.10 |
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| IUPAC Name | 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide |
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| SMILES | CC(=O)Nc1cn2nc(-c3cc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)c(Cl)cc3C)ccc2n1 |
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| InChI | InChI=1S/C24H18ClF4N5O3/c1-12-7-18(25)17(23(36)30-10-14-8-15(3-4-19(14)26)37-24(27,28)29)9-16(12)20-5-6-22-32-21(31-13(2)35)11-34(22)33-20/h3-9,11H,10H2,1-2H3,(H,30,36)(H,31,35) |
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| InChIKey | CUMAPNTUSDTVAY-UHFFFAOYSA-N |
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| XLogP | 5.28 |
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| TPSA | 97.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 535.89 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide (CID 155074231) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide is CC(=O)Nc1cn2nc(-c3cc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)c(Cl)cc3C)ccc2n1.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide?
The InChIKey is CUMAPNTUSDTVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF4N5O3/c1-12-7-18(25)17(23(36)30-10-14-8-15(3-4-19(14)26)37-24(27,28)29)9-16(12)20-5-6-22-32-21(31-13(2)35)11-34(22)33-20/h3-9,11H,10H2,1-2H3,(H,30,36)(H,31,35).
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide has a molecular weight of 535.89 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-methylbenzamide is sourced from PubChem (CID 155074231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).