5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(2,6-dimethyloxan-4-yl)oxy-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide

C₂₉H₃₀F₂N₆O₄ — CID 155074220

About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(2,6-dimethyloxan-4-yl)oxy-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(2,6-dimethyloxan-4-yl)oxy-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide (PubChem CID 155074220) has the molecular formula C₂₉H₃₀F₂N₆O₄ and a molecular weight of 564.59 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(2,6-dimethyloxan-4-yl)oxy-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(2,6-dimethyloxan-4-yl)oxy-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide
• PubChem CID: 155074220
• Molecular Formula: C₂₉H₃₀F₂N₆O₄
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.23
• IUPAC Name: 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(2,6-dimethyloxan-4-yl)oxy-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide
• SMILES: CC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)NCc4cc(F)cc(F)c4OC4CC(C)OC(C)C4)c3)ccc2n1
• InChI: InChI=1S/C29H30F2N6O4/c1-15-7-22(8-16(2)40-15)41-28-20(9-21(30)11-24(28)31)13-33-29(39)23-10-19(12-32-17(23)3)25-5-6-27-35-26(34-18(4)38)14-37(27)36-25/h5-6,9-12,14-16,22H,7-8,13H2,1-4H3,(H,33,39)(H,34,38)
• InChIKey: ORMWDKPMYFDUIC-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 119.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	4.60
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-[[2-(2,6-dimethyloxan-4-yl)oxy-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide?

The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(2,6-dimethyloxan-4-yl)oxy-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide (CID 155074220) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(2,6-dimethyloxan-4-yl)oxy-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide.

What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(2,6-dimethyloxan-4-yl)oxy-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide?

The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(2,6-dimethyloxan-4-yl)oxy-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide is CC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)NCc4cc(F)cc(F)c4OC4CC(C)OC(C)C4)c3)ccc2n1.

What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(2,6-dimethyloxan-4-yl)oxy-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide?

The InChIKey is ORMWDKPMYFDUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O4/c1-15-7-22(8-16(2)40-15)41-28-20(9-21(30)11-24(28)31)13-33-29(39)23-10-19(12-32-17(23)3)25-5-6-27-35-26(34-18(4)38)14-37(27)36-25/h5-6,9-12,14-16,22H,7-8,13H2,1-4H3,(H,33,39)(H,34,38).

What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(2,6-dimethyloxan-4-yl)oxy-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide?

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(2,6-dimethyloxan-4-yl)oxy-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide has a molecular weight of 564.59 g/mol, XLogP of 4.60, 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-[[2-(2,6-dimethyloxan-4-yl)oxy-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 155074220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155074220 — identifiers, structure, computed properties (public domain)

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