About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-3-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylbenzamide
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-3-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylbenzamide (PubChem CID 155074276) has the molecular formula C25H20F5N5O3
and a molecular weight of 533.46 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-3-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylbenzamide.
Molecular Properties
| Compound Name | 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-3-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylbenzamide |
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| PubChem CID | 155074276 |
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| Molecular Formula | C25H20F5N5O3 |
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| Molecular Weight | 533.46 g/mol |
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| Exact Mass | 533.15 |
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| IUPAC Name | 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-3-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylbenzamide |
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| SMILES | CC(=O)Nc1cn2nc(-c3cc(F)c(C)c(C(=O)N[C@@H](C)c4cc(OC(F)(F)F)ccc4F)c3)ccc2n1 |
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| InChI | InChI=1S/C25H20F5N5O3/c1-12-17(24(37)31-13(2)18-10-16(4-5-19(18)26)38-25(28,29)30)8-15(9-20(12)27)21-6-7-23-33-22(32-14(3)36)11-35(23)34-21/h4-11,13H,1-3H3,(H,31,37)(H,32,36)/t13-/m0/s1 |
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| InChIKey | KCYMQHLMKRFXTJ-ZDUSSCGKSA-N |
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| XLogP | 5.33 |
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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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.46 |
| LogP ≤ 5 | 5.33 |
| 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)-3-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylbenzamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-3-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylbenzamide (CID 155074276) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-3-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-3-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylbenzamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-3-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylbenzamide is CC(=O)Nc1cn2nc(-c3cc(F)c(C)c(C(=O)N[C@@H](C)c4cc(OC(F)(F)F)ccc4F)c3)ccc2n1.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-3-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylbenzamide?
The InChIKey is KCYMQHLMKRFXTJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H20F5N5O3/c1-12-17(24(37)31-13(2)18-10-16(4-5-19(18)26)38-25(28,29)30)8-15(9-20(12)27)21-6-7-23-33-22(32-14(3)36)11-35(23)34-21/h4-11,13H,1-3H3,(H,31,37)(H,32,36)/t13-/m0/s1.
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-3-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylbenzamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-3-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylbenzamide has a molecular weight of 533.46 g/mol, XLogP of 5.33, 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)-3-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 155074276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).