1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone

C50H48BrF7N8O3 — CID 159965816

About 1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone

1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (PubChem CID 159965816) has the molecular formula C50H48BrF7N8O3 and a molecular weight of 1021.88 g/mol. Its IUPAC name is 1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• PubChem CID: 159965816
• Molecular Formula: C50H48BrF7N8O3
• Molecular Weight: 1021.88 g/mol
• Exact Mass: 1020.29
• IUPAC Name: 1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• SMILES: COc1ccc(Cc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)CC5CC5)c(C)c4)n3n2)cc1F.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)nn23)ccc1C(=O)CC1CC1
• InChI: InChI=1S/C29H28F4N4O2.C21H20BrF3N4O/c1-17-11-20(6-7-22(17)26(38)14-18-3-4-18)25-16-35-28-24(34-10-9-29(31,32)33)15-21(36-37(25)28)12-19-5-8-27(39-2)23(30)13-19;1-12-8-14(4-5-15(12)18(30)9-13-2-3-13)17-11-27-20-16(10-19(22)28-29(17)20)26-7-6-21(23,24)25/h5-8,11,13,15-16,18,34H,3-4,9-10,12,14H2,1-2H3;4-5,8,10-11,13,26H,2-3,6-7,9H2,1H3
• InChIKey: ODXLAEUIWOKKJZ-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 127.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.88
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The IUPAC name of 1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (CID 159965816) is 1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone.

What is the SMILES notation for 1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The canonical SMILES for 1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is COc1ccc(Cc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)CC5CC5)c(C)c4)n3n2)cc1F.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)nn23)ccc1C(=O)CC1CC1.

What is the InChIKey of 1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The InChIKey is ODXLAEUIWOKKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4O2.C21H20BrF3N4O/c1-17-11-20(6-7-22(17)26(38)14-18-3-4-18)25-16-35-28-24(34-10-9-29(31,32)33)15-21(36-37(25)28)12-19-5-8-27(39-2)23(30)13-19;1-12-8-14(4-5-15(12)18(30)9-13-2-3-13)17-11-27-20-16(10-19(22)28-29(17)20)26-7-6-21(23,24)25/h5-8,11,13,15-16,18,34H,3-4,9-10,12,14H2,1-2H3;4-5,8,10-11,13,26H,2-3,6-7,9H2,1H3.

What are the key properties of 1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone has a molecular weight of 1021.88 g/mol, XLogP of 12.60, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is sourced from PubChem (CID 159965816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).