4-[3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylbut-3-yn-2-amine

C28H26F2N4O4 — CID 137404951

About 4-[3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylbut-3-yn-2-amine

4-[3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylbut-3-yn-2-amine (PubChem CID 137404951) has the molecular formula C28H26F2N4O4 and a molecular weight of 520.54 g/mol. Its IUPAC name is 4-[3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylbut-3-yn-2-amine.

Molecular Properties

• Compound Name: 4-[3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylbut-3-yn-2-amine
• PubChem CID: 137404951
• Molecular Formula: C28H26F2N4O4
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.19
• IUPAC Name: 4-[3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylbut-3-yn-2-amine
• SMILES: COc1cc(Cc2cnc3cc(C#CC(C)(C)N)cnn23)cc2c1OC(c1ccc(OC(F)F)cc1)CO2
• InChI: InChI=1S/C28H26F2N4O4/c1-28(2,31)9-8-17-13-25-32-15-20(34(25)33-14-17)10-18-11-22(35-3)26-23(12-18)36-16-24(38-26)19-4-6-21(7-5-19)37-27(29)30/h4-7,11-15,24,27H,10,16,31H2,1-3H3
• InChIKey: IXCGIFZYZWHQPR-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylbut-3-yn-2-amine?

The IUPAC name of 4-[3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylbut-3-yn-2-amine (CID 137404951) is 4-[3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylbut-3-yn-2-amine.

What is the SMILES notation for 4-[3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylbut-3-yn-2-amine?

The canonical SMILES for 4-[3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylbut-3-yn-2-amine is COc1cc(Cc2cnc3cc(C#CC(C)(C)N)cnn23)cc2c1OC(c1ccc(OC(F)F)cc1)CO2.

What is the InChIKey of 4-[3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylbut-3-yn-2-amine?

The InChIKey is IXCGIFZYZWHQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O4/c1-28(2,31)9-8-17-13-25-32-15-20(34(25)33-14-17)10-18-11-22(35-3)26-23(12-18)36-16-24(38-26)19-4-6-21(7-5-19)37-27(29)30/h4-7,11-15,24,27H,10,16,31H2,1-3H3.

What are the key properties of 4-[3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylbut-3-yn-2-amine?

4-[3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylbut-3-yn-2-amine has a molecular weight of 520.54 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 137404951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).