4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one

C49H42F8N8O7 — CID 159986810

About 4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one

4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one (PubChem CID 159986810) has the molecular formula C49H42F8N8O7 and a molecular weight of 1006.91 g/mol. Its IUPAC name is 4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one.

Molecular Properties

• Compound Name: 4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one
• PubChem CID: 159986810
• Molecular Formula: C49H42F8N8O7
• Molecular Weight: 1006.91 g/mol
• Exact Mass: 1006.30
• IUPAC Name: 4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one
• SMILES: CCCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(O)cc4F)nn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(O)cc4F)nn23)ccc1C(=O)O
• InChI: InChI=1S/C26H24F4N4O3.C23H18F4N4O4/c1-3-4-22(36)18-7-5-16(11-15(18)2)21-14-32-25-20(31-10-9-26(28,29)30)13-24(33-34(21)25)37-23-8-6-17(35)12-19(23)27;1-12-8-13(2-4-15(12)22(33)34)18-11-29-21-17(28-7-6-23(25,26)27)10-20(30-31(18)21)35-19-5-3-14(32)9-16(19)24/h5-8,11-14,31,35H,3-4,9-10H2,1-2H3;2-5,8-11,28,32H,6-7H2,1H3,(H,33,34)
• InChIKey: OGLCPMDCUOHKRJ-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 197.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.91
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one (CID 159986810) is 4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one.

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

The canonical SMILES for 4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one is CCCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(O)cc4F)nn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(O)cc4F)nn23)ccc1C(=O)O.

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

The InChIKey is OGLCPMDCUOHKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N4O3.C23H18F4N4O4/c1-3-4-22(36)18-7-5-16(11-15(18)2)21-14-32-25-20(31-10-9-26(28,29)30)13-24(33-34(21)25)37-23-8-6-17(35)12-19(23)27;1-12-8-13(2-4-15(12)22(33)34)18-11-29-21-17(28-7-6-23(25,26)27)10-20(30-31(18)21)35-19-5-3-14(32)9-16(19)24/h5-8,11-14,31,35H,3-4,9-10H2,1-2H3;2-5,8-11,28,32H,6-7H2,1H3,(H,33,34).

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

4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one has a molecular weight of 1006.91 g/mol, XLogP of 12.09, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-fluoro-4-hydroxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one is sourced from PubChem (CID 159986810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).