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

C28H27F3N4O2S — CID 158602554

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

2-cyclopropyl-1-[4-[6-(4-methoxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (PubChem CID 158602554) has the molecular formula C28H27F3N4O2S and a molecular weight of 540.61 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[6-(4-methoxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[4-[6-(4-methoxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• PubChem CID: 158602554
• Molecular Formula: C28H27F3N4O2S
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.18
• IUPAC Name: 2-cyclopropyl-1-[4-[6-(4-methoxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• SMILES: COc1ccc(Sc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)CC5CC5)c(C)c4)n3n2)cc1
• InChI: InChI=1S/C28H27F3N4O2S/c1-17-13-19(5-10-22(17)25(36)14-18-3-4-18)24-16-33-27-23(32-12-11-28(29,30)31)15-26(34-35(24)27)38-21-8-6-20(37-2)7-9-21/h5-10,13,15-16,18,32H,3-4,11-12,14H2,1-2H3
• InChIKey: XKQSXRXDWHOWSW-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-cyclopropyl-1-[4-[6-(4-methoxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (CID 158602554) is 2-cyclopropyl-1-[4-[6-(4-methoxyphenyl)sulfanyl-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-(4-methoxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The canonical SMILES for 2-cyclopropyl-1-[4-[6-(4-methoxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is COc1ccc(Sc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)CC5CC5)c(C)c4)n3n2)cc1.

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

The InChIKey is XKQSXRXDWHOWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2S/c1-17-13-19(5-10-22(17)25(36)14-18-3-4-18)24-16-33-27-23(32-12-11-28(29,30)31)15-26(34-35(24)27)38-21-8-6-20(37-2)7-9-21/h5-10,13,15-16,18,32H,3-4,11-12,14H2,1-2H3.

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

2-cyclopropyl-1-[4-[6-(4-methoxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone has a molecular weight of 540.61 g/mol, XLogP of 7.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[4-[6-(4-methoxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is sourced from PubChem (CID 158602554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).