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

C50H42Cl2F6N8O5 — CID 161208592

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

4-[6-(4-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(4-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone (PubChem CID 161208592) has the molecular formula C50H42Cl2F6N8O5 and a molecular weight of 1019.83 g/mol. Its IUPAC name is 4-[6-(4-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(4-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone.

Molecular Properties

• Compound Name: 4-[6-(4-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(4-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone
• PubChem CID: 161208592
• Molecular Formula: C50H42Cl2F6N8O5
• Molecular Weight: 1019.83 g/mol
• Exact Mass: 1018.26
• IUPAC Name: 4-[6-(4-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(4-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(Cl)cc4)nn23)ccc1C(=O)CC1CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(Cl)cc4)nn23)ccc1C(=O)O
• InChI: InChI=1S/C27H24ClF3N4O2.C23H18ClF3N4O3/c1-16-12-18(4-9-21(16)24(36)13-17-2-3-17)23-15-33-26-22(32-11-10-27(29,30)31)14-25(34-35(23)26)37-20-7-5-19(28)6-8-20;1-13-10-14(2-7-17(13)22(32)33)19-12-29-21-18(28-9-8-23(25,26)27)11-20(30-31(19)21)34-16-5-3-15(24)4-6-16/h4-9,12,14-15,17,32H,2-3,10-11,13H2,1H3;2-7,10-12,28H,8-9H2,1H3,(H,32,33)
• InChIKey: UVXXZRDACIZSJP-UHFFFAOYSA-N
• XLogP: 13.71
• 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	1019.83
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-[6-(4-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(4-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone (CID 161208592) is 4-[6-(4-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(4-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone.

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

The canonical SMILES for 4-[6-(4-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(4-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(Cl)cc4)nn23)ccc1C(=O)CC1CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(Cl)cc4)nn23)ccc1C(=O)O.

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

The InChIKey is UVXXZRDACIZSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O2.C23H18ClF3N4O3/c1-16-12-18(4-9-21(16)24(36)13-17-2-3-17)23-15-33-26-22(32-11-10-27(29,30)31)14-25(34-35(23)26)37-20-7-5-19(28)6-8-20;1-13-10-14(2-7-17(13)22(32)33)19-12-29-21-18(28-9-8-23(25,26)27)11-20(30-31(19)21)34-16-5-3-15(24)4-6-16/h4-9,12,14-15,17,32H,2-3,10-11,13H2,1H3;2-7,10-12,28H,8-9H2,1H3,(H,32,33).

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

4-[6-(4-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(4-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone has a molecular weight of 1019.83 g/mol, XLogP of 13.71, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(4-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone is sourced from PubChem (CID 161208592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).