About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 154697483) has the molecular formula C22H15ClF4N6O3
and a molecular weight of 522.85 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide |
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| PubChem CID | 154697483 |
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| Molecular Formula | C22H15ClF4N6O3 |
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| Molecular Weight | 522.85 g/mol |
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| Exact Mass | 522.08 |
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| IUPAC Name | 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide |
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| SMILES | CC(=O)Nc1cn2nc(-c3cnc(Cl)c(C(=O)NCc4cc(OC(F)(F)F)ccc4F)c3)ccc2n1 |
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| InChI | InChI=1S/C22H15ClF4N6O3/c1-11(34)30-18-10-33-19(31-18)5-4-17(32-33)13-7-15(20(23)28-9-13)21(35)29-8-12-6-14(2-3-16(12)24)36-22(25,26)27/h2-7,9-10H,8H2,1H3,(H,29,35)(H,30,34) |
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| InChIKey | QNOUCRGBILTKAK-UHFFFAOYSA-N |
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| XLogP | 4.37 |
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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 | 522.85 |
| LogP ≤ 5 | 4.37 |
| 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-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide (CID 154697483) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide is CC(=O)Nc1cn2nc(-c3cnc(Cl)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)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is QNOUCRGBILTKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N6O3/c1-11(34)30-18-10-33-19(31-18)5-4-17(32-33)13-7-15(20(23)28-9-13)21(35)29-8-12-6-14(2-3-16(12)24)36-22(25,26)27/h2-7,9-10H,8H2,1H3,(H,29,35)(H,30,34).
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 522.85 g/mol, XLogP of 4.37, 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-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 154697483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).