3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(3,3-difluoropyrrolidine-1-carbonyl)-5-fluorophenyl]methyl]-2-fluoro-6-methoxybenzamide

C28H24F4N6O4 — CID 155090672

About 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(3,3-difluoropyrrolidine-1-carbonyl)-5-fluorophenyl]methyl]-2-fluoro-6-methoxybenzamide

3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(3,3-difluoropyrrolidine-1-carbonyl)-5-fluorophenyl]methyl]-2-fluoro-6-methoxybenzamide (PubChem CID 155090672) has the molecular formula C28H24F4N6O4 and a molecular weight of 584.53 g/mol. Its IUPAC name is 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(3,3-difluoropyrrolidine-1-carbonyl)-5-fluorophenyl]methyl]-2-fluoro-6-methoxybenzamide.

Molecular Properties

• Compound Name: 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(3,3-difluoropyrrolidine-1-carbonyl)-5-fluorophenyl]methyl]-2-fluoro-6-methoxybenzamide
• PubChem CID: 155090672
• Molecular Formula: C28H24F4N6O4
• Molecular Weight: 584.53 g/mol
• Exact Mass: 584.18
• IUPAC Name: 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(3,3-difluoropyrrolidine-1-carbonyl)-5-fluorophenyl]methyl]-2-fluoro-6-methoxybenzamide
• SMILES: COc1ccc(-c2ccc3nc(NC(C)=O)cn3n2)c(F)c1C(=O)NCc1cc(F)ccc1C(=O)N1CCC(F)(F)C1
• InChI: InChI=1S/C28H24F4N6O4/c1-15(39)34-22-13-38-23(35-22)8-6-20(36-38)19-5-7-21(42-2)24(25(19)30)26(40)33-12-16-11-17(29)3-4-18(16)27(41)37-10-9-28(31,32)14-37/h3-8,11,13H,9-10,12,14H2,1-2H3,(H,33,40)(H,34,39)
• InChIKey: TUMAFQDBJSLKLV-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 117.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.53
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(3,3-difluoropyrrolidine-1-carbonyl)-5-fluorophenyl]methyl]-2-fluoro-6-methoxybenzamide?

The IUPAC name of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(3,3-difluoropyrrolidine-1-carbonyl)-5-fluorophenyl]methyl]-2-fluoro-6-methoxybenzamide (CID 155090672) is 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(3,3-difluoropyrrolidine-1-carbonyl)-5-fluorophenyl]methyl]-2-fluoro-6-methoxybenzamide.

What is the SMILES notation for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(3,3-difluoropyrrolidine-1-carbonyl)-5-fluorophenyl]methyl]-2-fluoro-6-methoxybenzamide?

The canonical SMILES for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(3,3-difluoropyrrolidine-1-carbonyl)-5-fluorophenyl]methyl]-2-fluoro-6-methoxybenzamide is COc1ccc(-c2ccc3nc(NC(C)=O)cn3n2)c(F)c1C(=O)NCc1cc(F)ccc1C(=O)N1CCC(F)(F)C1.

What is the InChIKey of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(3,3-difluoropyrrolidine-1-carbonyl)-5-fluorophenyl]methyl]-2-fluoro-6-methoxybenzamide?

The InChIKey is TUMAFQDBJSLKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6O4/c1-15(39)34-22-13-38-23(35-22)8-6-20(36-38)19-5-7-21(42-2)24(25(19)30)26(40)33-12-16-11-17(29)3-4-18(16)27(41)37-10-9-28(31,32)14-37/h3-8,11,13H,9-10,12,14H2,1-2H3,(H,33,40)(H,34,39).

What are the key properties of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(3,3-difluoropyrrolidine-1-carbonyl)-5-fluorophenyl]methyl]-2-fluoro-6-methoxybenzamide?

3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(3,3-difluoropyrrolidine-1-carbonyl)-5-fluorophenyl]methyl]-2-fluoro-6-methoxybenzamide has a molecular weight of 584.53 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(3,3-difluoropyrrolidine-1-carbonyl)-5-fluorophenyl]methyl]-2-fluoro-6-methoxybenzamide is sourced from PubChem (CID 155090672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).