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

C29H27F5N4O2 — CID 160543128

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

2-cyclopropyl-1-[4-[6-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (PubChem CID 160543128) has the molecular formula C29H27F5N4O2 and a molecular weight of 558.55 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[6-[difluoro-(4-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-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• PubChem CID: 160543128
• Molecular Formula: C29H27F5N4O2
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.21
• IUPAC Name: 2-cyclopropyl-1-[4-[6-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• SMILES: COc1ccc(C(F)(F)c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)CC5CC5)c(C)c4)n3n2)cc1
• InChI: InChI=1S/C29H27F5N4O2/c1-17-13-19(5-10-22(17)25(39)14-18-3-4-18)24-16-36-27-23(35-12-11-28(30,31)32)15-26(37-38(24)27)29(33,34)20-6-8-21(40-2)9-7-20/h5-10,13,15-16,18,35H,3-4,11-12,14H2,1-2H3
• InChIKey: QXBCQNVPLUPAQE-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[4-[6-[difluoro-(4-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-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (CID 160543128) is 2-cyclopropyl-1-[4-[6-[difluoro-(4-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-[difluoro-(4-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-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is COc1ccc(C(F)(F)c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)CC5CC5)c(C)c4)n3n2)cc1.

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

The InChIKey is QXBCQNVPLUPAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N4O2/c1-17-13-19(5-10-22(17)25(39)14-18-3-4-18)24-16-36-27-23(35-12-11-28(30,31)32)15-26(37-38(24)27)29(33,34)20-6-8-21(40-2)9-7-20/h5-10,13,15-16,18,35H,3-4,11-12,14H2,1-2H3.

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

2-cyclopropyl-1-[4-[6-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone has a molecular weight of 558.55 g/mol, XLogP of 7.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[4-[6-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is sourced from PubChem (CID 160543128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).