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-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone

C49H47ClF6N8O3 — CID 158502498

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-[2-(hydroxymethyl)phenyl]-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-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (PubChem CID 158502498) has the molecular formula C49H47ClF6N8O3 and a molecular weight of 945.41 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-[2-(hydroxymethyl)phenyl]-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-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• PubChem CID: 158502498
• Molecular Formula: C49H47ClF6N8O3
• Molecular Weight: 945.41 g/mol
• Exact Mass: 944.34
• 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-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4CO)nn23)ccc1C(=O)CC1CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Cl)nn23)ccc1C(=O)CC1CC1
• InChI: InChI=1S/C28H27F3N4O2.C21H20ClF3N4O/c1-17-12-19(8-9-21(17)26(37)13-18-6-7-18)25-15-33-27-24(32-11-10-28(29,30)31)14-23(34-35(25)27)22-5-3-2-4-20(22)16-36;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/h2-5,8-9,12,14-15,18,32,36H,6-7,10-11,13,16H2,1H3;4-5,8,10-11,13,26H,2-3,6-7,9H2,1H3
• InChIKey: HKBIDMXPBDVHAT-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 138.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.41
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	3
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-[2-(hydroxymethyl)phenyl]-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-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (CID 158502498) 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-[2-(hydroxymethyl)phenyl]-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-[2-(hydroxymethyl)phenyl]-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-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4CO)nn23)ccc1C(=O)CC1CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Cl)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-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The InChIKey is HKBIDMXPBDVHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2.C21H20ClF3N4O/c1-17-12-19(8-9-21(17)26(37)13-18-6-7-18)25-15-33-27-24(32-11-10-28(29,30)31)14-23(34-35(25)27)22-5-3-2-4-20(22)16-36;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/h2-5,8-9,12,14-15,18,32,36H,6-7,10-11,13,16H2,1H3;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-[2-(hydroxymethyl)phenyl]-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-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone has a molecular weight of 945.41 g/mol, XLogP of 11.92, 16 rotatable bonds, 3 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-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is sourced from PubChem (CID 158502498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).