2-cyclopropyl-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid

C50H42F8N8O5 — CID 161285823

About 2-cyclopropyl-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid

2-cyclopropyl-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid (PubChem CID 161285823) has the molecular formula C50H42F8N8O5 and a molecular weight of 986.92 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid
• PubChem CID: 161285823
• Molecular Formula: C50H42F8N8O5
• Molecular Weight: 986.92 g/mol
• Exact Mass: 986.32
• IUPAC Name: 2-cyclopropyl-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)CC1CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)O
• InChI: InChI=1S/C27H24F4N4O2.C23H18F4N4O3/c1-16-11-18(7-8-21(16)24(36)12-17-5-6-17)23-15-33-26-22(32-10-9-27(29,30)31)14-25(34-35(23)26)37-20-4-2-3-19(28)13-20;1-13-9-14(5-6-17(13)22(32)33)19-12-29-21-18(28-8-7-23(25,26)27)11-20(30-31(19)21)34-16-4-2-3-15(24)10-16/h2-4,7-8,11,13-15,17,32H,5-6,9-10,12H2,1H3;2-6,9-12,28H,7-8H2,1H3,(H,32,33)
• InChIKey: VFRYOMTWNIZRIM-UHFFFAOYSA-N
• XLogP: 12.68
• TPSA: 157.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.92
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-cyclopropyl-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid (CID 161285823) is 2-cyclopropyl-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid.

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

The canonical SMILES for 2-cyclopropyl-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)CC1CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)O.

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

The InChIKey is VFRYOMTWNIZRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O2.C23H18F4N4O3/c1-16-11-18(7-8-21(16)24(36)12-17-5-6-17)23-15-33-26-22(32-10-9-27(29,30)31)14-25(34-35(23)26)37-20-4-2-3-19(28)13-20;1-13-9-14(5-6-17(13)22(32)33)19-12-29-21-18(28-8-7-23(25,26)27)11-20(30-31(19)21)34-16-4-2-3-15(24)10-16/h2-4,7-8,11,13-15,17,32H,5-6,9-10,12H2,1H3;2-6,9-12,28H,7-8H2,1H3,(H,32,33).

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

2-cyclopropyl-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid has a molecular weight of 986.92 g/mol, XLogP of 12.68, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 161285823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).