2-cyclopropyl-1-[4-[6-[(3-fluoro-2-hydroxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone

C57H54F8N8O4 — CID 157076155

About 2-cyclopropyl-1-[4-[6-[(3-fluoro-2-hydroxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone

2-cyclopropyl-1-[4-[6-[(3-fluoro-2-hydroxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (PubChem CID 157076155) has the molecular formula C57H54F8N8O4 and a molecular weight of 1067.09 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[6-[(3-fluoro-2-hydroxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[4-[6-[(3-fluoro-2-hydroxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• PubChem CID: 157076155
• Molecular Formula: C57H54F8N8O4
• Molecular Weight: 1067.09 g/mol
• Exact Mass: 1066.41
• IUPAC Name: 2-cyclopropyl-1-[4-[6-[(3-fluoro-2-hydroxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• SMILES: COc1c(F)cccc1Cc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)CC4CC4)c(C)c3)n2n1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Cc4cccc(F)c4O)nn23)ccc1C(=O)CC1CC1
• InChI: InChI=1S/C29H28F4N4O2.C28H26F4N4O2/c1-17-12-19(8-9-22(17)26(38)13-18-6-7-18)25-16-35-28-24(34-11-10-29(31,32)33)15-21(36-37(25)28)14-20-4-3-5-23(30)27(20)39-2;1-16-11-18(7-8-21(16)25(37)12-17-5-6-17)24-15-34-27-23(33-10-9-28(30,31)32)14-20(35-36(24)27)13-19-3-2-4-22(29)26(19)38/h3-5,8-9,12,15-16,18,34H,6-7,10-11,13-14H2,1-2H3;2-4,7-8,11,14-15,17,33,38H,5-6,9-10,12-13H2,1H3
• InChIKey: ACZPCRXOGUJOEH-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 148.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.09
LogP ≤ 5	13.28
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-fluoro-2-hydroxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The IUPAC name of 2-cyclopropyl-1-[4-[6-[(3-fluoro-2-hydroxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (CID 157076155) is 2-cyclopropyl-1-[4-[6-[(3-fluoro-2-hydroxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone.

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

The canonical SMILES for 2-cyclopropyl-1-[4-[6-[(3-fluoro-2-hydroxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is COc1c(F)cccc1Cc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)CC4CC4)c(C)c3)n2n1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Cc4cccc(F)c4O)nn23)ccc1C(=O)CC1CC1.

What is the InChIKey of 2-cyclopropyl-1-[4-[6-[(3-fluoro-2-hydroxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The InChIKey is ACZPCRXOGUJOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4O2.C28H26F4N4O2/c1-17-12-19(8-9-22(17)26(38)13-18-6-7-18)25-16-35-28-24(34-11-10-29(31,32)33)15-21(36-37(25)28)14-20-4-3-5-23(30)27(20)39-2;1-16-11-18(7-8-21(16)25(37)12-17-5-6-17)24-15-34-27-23(33-10-9-28(30,31)32)14-20(35-36(24)27)13-19-3-2-4-22(29)26(19)38/h3-5,8-9,12,15-16,18,34H,6-7,10-11,13-14H2,1-2H3;2-4,7-8,11,14-15,17,33,38H,5-6,9-10,12-13H2,1H3.

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

2-cyclopropyl-1-[4-[6-[(3-fluoro-2-hydroxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone has a molecular weight of 1067.09 g/mol, XLogP of 13.28, 19 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-fluoro-2-hydroxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-2-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is sourced from PubChem (CID 157076155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).