2-cyclopropyl-1-[4-[8-[(3,3-difluorocyclobutyl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone

C29H27F3N4O2 — CID 147433444

About 2-cyclopropyl-1-[4-[8-[(3,3-difluorocyclobutyl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone

2-cyclopropyl-1-[4-[8-[(3,3-difluorocyclobutyl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (PubChem CID 147433444) has the molecular formula C29H27F3N4O2 and a molecular weight of 520.56 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[8-[(3,3-difluorocyclobutyl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[4-[8-[(3,3-difluorocyclobutyl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• PubChem CID: 147433444
• Molecular Formula: C29H27F3N4O2
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.21
• IUPAC Name: 2-cyclopropyl-1-[4-[8-[(3,3-difluorocyclobutyl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• SMILES: Cc1cc(-c2cnc3c(NCC4CC(F)(F)C4)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)CC1CC1
• InChI: InChI=1S/C29H27F3N4O2/c1-17-9-20(7-8-23(17)26(37)10-18-5-6-18)25-16-34-28-24(33-15-19-13-29(31,32)14-19)12-27(35-36(25)28)38-22-4-2-3-21(30)11-22/h2-4,7-9,11-12,16,18-19,33H,5-6,10,13-15H2,1H3
• InChIKey: DUUOEEQRSWILPS-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-cyclopropyl-1-[4-[8-[(3,3-difluorocyclobutyl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (CID 147433444) is 2-cyclopropyl-1-[4-[8-[(3,3-difluorocyclobutyl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone.

What is the SMILES notation for 2-cyclopropyl-1-[4-[8-[(3,3-difluorocyclobutyl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The canonical SMILES for 2-cyclopropyl-1-[4-[8-[(3,3-difluorocyclobutyl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is Cc1cc(-c2cnc3c(NCC4CC(F)(F)C4)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)CC1CC1.

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

The InChIKey is DUUOEEQRSWILPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O2/c1-17-9-20(7-8-23(17)26(37)10-18-5-6-18)25-16-34-28-24(33-15-19-13-29(31,32)14-19)12-27(35-36(25)28)38-22-4-2-3-21(30)11-22/h2-4,7-9,11-12,16,18-19,33H,5-6,10,13-15H2,1H3.

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

2-cyclopropyl-1-[4-[8-[(3,3-difluorocyclobutyl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone has a molecular weight of 520.56 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[4-[8-[(3,3-difluorocyclobutyl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is sourced from PubChem (CID 147433444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).