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

C28H26F4N4O — CID 160706257

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

2-cyclopropyl-1-[4-[6-[(3-fluorophenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (PubChem CID 160706257) has the molecular formula C28H26F4N4O and a molecular weight of 510.54 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[6-[(3-fluorophenyl)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-fluorophenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• PubChem CID: 160706257
• Molecular Formula: C28H26F4N4O
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.20
• IUPAC Name: 2-cyclopropyl-1-[4-[6-[(3-fluorophenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Cc4cccc(F)c4)nn23)ccc1C(=O)CC1CC1
• InChI: InChI=1S/C28H26F4N4O/c1-17-11-20(7-8-23(17)26(37)14-18-5-6-18)25-16-34-27-24(33-10-9-28(30,31)32)15-22(35-36(25)27)13-19-3-2-4-21(29)12-19/h2-4,7-8,11-12,15-16,18,33H,5-6,9-10,13-14H2,1H3
• InChIKey: SCJRKNVPGPVNHN-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[4-[6-[(3-fluorophenyl)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-fluorophenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (CID 160706257) is 2-cyclopropyl-1-[4-[6-[(3-fluorophenyl)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-fluorophenyl)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-fluorophenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Cc4cccc(F)c4)nn23)ccc1C(=O)CC1CC1.

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

The InChIKey is SCJRKNVPGPVNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O/c1-17-11-20(7-8-23(17)26(37)14-18-5-6-18)25-16-34-27-24(33-10-9-28(30,31)32)15-22(35-36(25)27)13-19-3-2-4-21(29)12-19/h2-4,7-8,11-12,15-16,18,33H,5-6,9-10,13-14H2,1H3.

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

2-cyclopropyl-1-[4-[6-[(3-fluorophenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone has a molecular weight of 510.54 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[4-[6-[(3-fluorophenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is sourced from PubChem (CID 160706257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).