2-azabicyclo[1.1.0]butan-2-yl-[2-methyl-4-[6-(4-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone

C27H24F3N5O2 — CID 123208202

About 2-azabicyclo[1.1.0]butan-2-yl-[2-methyl-4-[6-(4-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone

2-azabicyclo[1.1.0]butan-2-yl-[2-methyl-4-[6-(4-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone (PubChem CID 123208202) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is 2-azabicyclo[1.1.0]butan-2-yl-[2-methyl-4-[6-(4-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone.

Molecular Properties

• Compound Name: 2-azabicyclo[1.1.0]butan-2-yl-[2-methyl-4-[6-(4-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone
• PubChem CID: 123208202
• Molecular Formula: C27H24F3N5O2
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.19
• IUPAC Name: 2-azabicyclo[1.1.0]butan-2-yl-[2-methyl-4-[6-(4-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone
• SMILES: Cc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)N5C6CC65)c(C)c4)n3n2)cc1
• InChI: InChI=1S/C27H24F3N5O2/c1-15-3-6-18(7-4-15)37-24-12-20(31-10-9-27(28,29)30)25-32-14-23(35(25)33-24)17-5-8-19(16(2)11-17)26(36)34-21-13-22(21)34/h3-8,11-12,14,21-22,31H,9-10,13H2,1-2H3
• InChIKey: JESOIXFWTPVZMN-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[1.1.0]butan-2-yl-[2-methyl-4-[6-(4-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone?

The IUPAC name of 2-azabicyclo[1.1.0]butan-2-yl-[2-methyl-4-[6-(4-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone (CID 123208202) is 2-azabicyclo[1.1.0]butan-2-yl-[2-methyl-4-[6-(4-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone.

What is the SMILES notation for 2-azabicyclo[1.1.0]butan-2-yl-[2-methyl-4-[6-(4-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone?

The canonical SMILES for 2-azabicyclo[1.1.0]butan-2-yl-[2-methyl-4-[6-(4-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone is Cc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)N5C6CC65)c(C)c4)n3n2)cc1.

What is the InChIKey of 2-azabicyclo[1.1.0]butan-2-yl-[2-methyl-4-[6-(4-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone?

The InChIKey is JESOIXFWTPVZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2/c1-15-3-6-18(7-4-15)37-24-12-20(31-10-9-27(28,29)30)25-32-14-23(35(25)33-24)17-5-8-19(16(2)11-17)26(36)34-21-13-22(21)34/h3-8,11-12,14,21-22,31H,9-10,13H2,1-2H3.

What are the key properties of 2-azabicyclo[1.1.0]butan-2-yl-[2-methyl-4-[6-(4-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone?

2-azabicyclo[1.1.0]butan-2-yl-[2-methyl-4-[6-(4-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone has a molecular weight of 507.52 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-azabicyclo[1.1.0]butan-2-yl-[2-methyl-4-[6-(4-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone is sourced from PubChem (CID 123208202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).