About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide (PubChem CID 155074114) has the molecular formula C23H17ClF4N6O2
and a molecular weight of 520.87 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide |
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| PubChem CID | 155074114 |
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| Molecular Formula | C23H17ClF4N6O2 |
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| Molecular Weight | 520.87 g/mol |
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| Exact Mass | 520.10 |
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| IUPAC Name | 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide |
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| SMILES | CC(=O)Nc1cn2nc(-c3cnc(Cl)c(C(=O)NC(C)c4cc(C(F)(F)F)ccc4F)c3)ccc2n1 |
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| InChI | InChI=1S/C23H17ClF4N6O2/c1-11(15-8-14(23(26,27)28)3-4-17(15)25)30-22(36)16-7-13(9-29-21(16)24)18-5-6-20-32-19(31-12(2)35)10-34(20)33-18/h3-11H,1-2H3,(H,30,36)(H,31,35) |
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| InChIKey | GYKLZIYAECFALP-UHFFFAOYSA-N |
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| XLogP | 5.05 |
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| TPSA | 101.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.87 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide (CID 155074114) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-fluoro-5-(trifluoromethyl)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-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide is CC(=O)Nc1cn2nc(-c3cnc(Cl)c(C(=O)NC(C)c4cc(C(F)(F)F)ccc4F)c3)ccc2n1.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide?
The InChIKey is GYKLZIYAECFALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N6O2/c1-11(15-8-14(23(26,27)28)3-4-17(15)25)30-22(36)16-7-13(9-29-21(16)24)18-5-6-20-32-19(31-12(2)35)10-34(20)33-18/h3-11H,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-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide has a molecular weight of 520.87 g/mol, XLogP of 5.05, 5 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-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 155074114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).