5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2-oxazole

C23H13F6N5O2 — CID 25204597

About 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2-oxazole

5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2-oxazole (PubChem CID 25204597) has the molecular formula C23H13F6N5O2 and a molecular weight of 505.38 g/mol. Its IUPAC name is 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2-oxazole
• PubChem CID: 25204597
• Molecular Formula: C23H13F6N5O2
• Molecular Weight: 505.38 g/mol
• Exact Mass: 505.10
• IUPAC Name: 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2-oxazole
• SMILES: Fc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(OC(F)(F)C(F)F)cc5)no4)cc-3n2)c1F
• InChI: InChI=1S/C23H13F6N5O2/c24-16-3-1-2-15(20(16)25)21-31-18-9-30-34(11-19(18)32-21)10-14-8-17(33-36-14)12-4-6-13(7-5-12)35-23(28,29)22(26)27/h1-9,11,22H,10H2
• InChIKey: DZRJAZPBRLCNPQ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 78.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.38
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2-oxazole?

The IUPAC name of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2-oxazole (CID 25204597) is 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2-oxazole.

What is the SMILES notation for 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2-oxazole?

The canonical SMILES for 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2-oxazole is Fc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(OC(F)(F)C(F)F)cc5)no4)cc-3n2)c1F.

What is the InChIKey of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2-oxazole?

The InChIKey is DZRJAZPBRLCNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F6N5O2/c24-16-3-1-2-15(20(16)25)21-31-18-9-30-34(11-19(18)32-21)10-14-8-17(33-36-14)12-4-6-13(7-5-12)35-23(28,29)22(26)27/h1-9,11,22H,10H2.

What are the key properties of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2-oxazole?

5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2-oxazole has a molecular weight of 505.38 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 25204597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).