About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide (PubChem CID 155074342) has the molecular formula C23H18ClF3N6O3
and a molecular weight of 518.88 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide |
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| PubChem CID | 155074342 |
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| Molecular Formula | C23H18ClF3N6O3 |
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| Molecular Weight | 518.88 g/mol |
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| Exact Mass | 518.11 |
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| IUPAC Name | 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide |
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| SMILES | CC(=O)Nc1cn2nc(-c3cnc(Cl)c(C(=O)NC(C)c4ccccc4OC(F)(F)F)c3)ccc2n1 |
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| InChI | InChI=1S/C23H18ClF3N6O3/c1-12(15-5-3-4-6-18(15)36-23(25,26)27)29-22(35)16-9-14(10-28-21(16)24)17-7-8-20-31-19(30-13(2)34)11-33(20)32-17/h3-12H,1-2H3,(H,29,35)(H,30,34) |
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| InChIKey | OAFPPXJBGOCBFJ-UHFFFAOYSA-N |
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| XLogP | 4.79 |
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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 | 518.88 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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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-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide (CID 155074342) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide is CC(=O)Nc1cn2nc(-c3cnc(Cl)c(C(=O)NC(C)c4ccccc4OC(F)(F)F)c3)ccc2n1.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The InChIKey is OAFPPXJBGOCBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N6O3/c1-12(15-5-3-4-6-18(15)36-23(25,26)27)29-22(35)16-9-14(10-28-21(16)24)17-7-8-20-31-19(30-13(2)34)11-33(20)32-17/h3-12H,1-2H3,(H,29,35)(H,30,34).
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide has a molecular weight of 518.88 g/mol, XLogP of 4.79, 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)-2-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 155074342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).