5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide

C₂₈H₂₈F₂N₆O₄ — CID 155074194

About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide (PubChem CID 155074194) has the molecular formula C₂₈H₂₈F₂N₆O₄ and a molecular weight of 550.57 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide
• PubChem CID: 155074194
• Molecular Formula: C₂₈H₂₈F₂N₆O₄
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.21
• IUPAC Name: 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide
• SMILES: CC(=O)Nc1cn2nc(-c3cc(C(=O)NCc4cc(F)cc(F)c4OC4CCOCC4)c(C)nc3C)ccc2n1
• InChI: InChI=1S/C28H28F2N6O4/c1-15-21(24-4-5-26-34-25(33-17(3)37)14-36(26)35-24)12-22(16(2)32-15)28(38)31-13-18-10-19(29)11-23(30)27(18)40-20-6-8-39-9-7-20/h4-5,10-12,14,20H,6-9,13H2,1-3H3,(H,31,38)(H,33,37)
• InChIKey: BXKXIZPEGRMBRV-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 119.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide?

The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide (CID 155074194) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide?

The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide is CC(=O)Nc1cn2nc(-c3cc(C(=O)NCc4cc(F)cc(F)c4OC4CCOCC4)c(C)nc3C)ccc2n1.

What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide?

The InChIKey is BXKXIZPEGRMBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O4/c1-15-21(24-4-5-26-34-25(33-17(3)37)14-36(26)35-24)12-22(16(2)32-15)28(38)31-13-18-10-19(29)11-23(30)27(18)40-20-6-8-39-9-7-20/h4-5,10-12,14,20H,6-9,13H2,1-3H3,(H,31,38)(H,33,37).

What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide?

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide has a molecular weight of 550.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-4-yloxy)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 155074194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155074194 — identifiers, structure, computed properties (public domain)

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