2-[1-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-1-(2-methyl-1H-imidazol-5-yl)ethanone

C32H39FN6O2 — CID 123270287

About 2-[1-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-1-(2-methyl-1H-imidazol-5-yl)ethanone

2-[1-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-1-(2-methyl-1H-imidazol-5-yl)ethanone (PubChem CID 123270287) has the molecular formula C32H39FN6O2 and a molecular weight of 558.70 g/mol. Its IUPAC name is 2-[1-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-1-(2-methyl-1H-imidazol-5-yl)ethanone.

Molecular Properties

• Compound Name: 2-[1-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-1-(2-methyl-1H-imidazol-5-yl)ethanone
• PubChem CID: 123270287
• Molecular Formula: C32H39FN6O2
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.31
• IUPAC Name: 2-[1-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-1-(2-methyl-1H-imidazol-5-yl)ethanone
• SMILES: Cc1ncc(C(=O)CC2CCN(C(=O)c3cn4nc(-c5ccc(C)c(F)c5)cc(C(C)C)c4n3)C(C)(C)CC2C)[nH]1
• InChI: InChI=1S/C32H39FN6O2/c1-18(2)24-14-26(23-9-8-19(3)25(33)12-23)37-39-17-28(36-30(24)39)31(41)38-11-10-22(20(4)15-32(38,6)7)13-29(40)27-16-34-21(5)35-27/h8-9,12,14,16-18,20,22H,10-11,13,15H2,1-7H3,(H,34,35)
• InChIKey: FKFJNCNHUPWTEW-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-1-(2-methyl-1H-imidazol-5-yl)ethanone?

The IUPAC name of 2-[1-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-1-(2-methyl-1H-imidazol-5-yl)ethanone (CID 123270287) is 2-[1-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-1-(2-methyl-1H-imidazol-5-yl)ethanone.

What is the SMILES notation for 2-[1-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-1-(2-methyl-1H-imidazol-5-yl)ethanone?

The canonical SMILES for 2-[1-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-1-(2-methyl-1H-imidazol-5-yl)ethanone is Cc1ncc(C(=O)CC2CCN(C(=O)c3cn4nc(-c5ccc(C)c(F)c5)cc(C(C)C)c4n3)C(C)(C)CC2C)[nH]1.

What is the InChIKey of 2-[1-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-1-(2-methyl-1H-imidazol-5-yl)ethanone?

The InChIKey is FKFJNCNHUPWTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN6O2/c1-18(2)24-14-26(23-9-8-19(3)25(33)12-23)37-39-17-28(36-30(24)39)31(41)38-11-10-22(20(4)15-32(38,6)7)13-29(40)27-16-34-21(5)35-27/h8-9,12,14,16-18,20,22H,10-11,13,15H2,1-7H3,(H,34,35).

What are the key properties of 2-[1-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-1-(2-methyl-1H-imidazol-5-yl)ethanone?

2-[1-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-1-(2-methyl-1H-imidazol-5-yl)ethanone has a molecular weight of 558.70 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-(3-fluoro-4-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-1-(2-methyl-1H-imidazol-5-yl)ethanone is sourced from PubChem (CID 123270287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).