1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone

C48H53ClF6N8O2S — CID 158716583

About 1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone

1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (PubChem CID 158716583) has the molecular formula C48H53ClF6N8O2S and a molecular weight of 955.51 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• PubChem CID: 158716583
• Molecular Formula: C48H53ClF6N8O2S
• Molecular Weight: 955.51 g/mol
• Exact Mass: 954.36
• IUPAC Name: 1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Cl)nn23)ccc1C(=O)CC1CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(SCCC(C)(C)C)nn23)ccc1C(=O)CC1CC1
• InChI: InChI=1S/C27H33F3N4OS.C21H20ClF3N4O/c1-17-13-19(7-8-20(17)23(35)14-18-5-6-18)22-16-32-25-21(31-11-9-27(28,29)30)15-24(33-34(22)25)36-12-10-26(2,3)4;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/h7-8,13,15-16,18,31H,5-6,9-12,14H2,1-4H3;4-5,8,10-11,13,26H,2-3,6-7,9H2,1H3
• InChIKey: IJJSSSOJJDUWIZ-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 118.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.51
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (CID 158716583) is 1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone.

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

The canonical SMILES for 1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Cl)nn23)ccc1C(=O)CC1CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(SCCC(C)(C)C)nn23)ccc1C(=O)CC1CC1.

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

The InChIKey is IJJSSSOJJDUWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4OS.C21H20ClF3N4O/c1-17-13-19(7-8-20(17)23(35)14-18-5-6-18)22-16-32-25-21(31-11-9-27(28,29)30)15-24(33-34(22)25)36-12-10-26(2,3)4;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/h7-8,13,15-16,18,31H,5-6,9-12,14H2,1-4H3;4-5,8,10-11,13,26H,2-3,6-7,9H2,1H3.

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

1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone has a molecular weight of 955.51 g/mol, XLogP of 13.29, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is sourced from PubChem (CID 158716583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).