2-(2-methoxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate

C31H30F5N5O6 — CID 123382655

About 2-(2-methoxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate

2-(2-methoxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (PubChem CID 123382655) has the molecular formula C31H30F5N5O6 and a molecular weight of 663.60 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.

Molecular Properties

• Compound Name: 2-(2-methoxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
• PubChem CID: 123382655
• Molecular Formula: C31H30F5N5O6
• Molecular Weight: 663.60 g/mol
• Exact Mass: 663.21
• IUPAC Name: 2-(2-methoxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
• SMILES: CCCOc1ccc(-c2cc(C(C(=O)OCCOCCOC)n3cnc4c3C=CN(c3cccc(F)c3F)N4)on2)c(C(F)(F)F)c1
• InChI: InChI=1S/C31H30F5N5O6/c1-3-11-45-19-7-8-20(21(16-19)31(34,35)36)23-17-26(47-39-23)28(30(42)46-15-14-44-13-12-43-2)40-18-37-29-25(40)9-10-41(38-29)24-6-4-5-22(32)27(24)33/h4-10,16-18,28,38H,3,11-15H2,1-2H3
• InChIKey: FRMYDXDIZLAQDN-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 113.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.60
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?

The IUPAC name of 2-(2-methoxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (CID 123382655) is 2-(2-methoxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.

What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?

The canonical SMILES for 2-(2-methoxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is CCCOc1ccc(-c2cc(C(C(=O)OCCOCCOC)n3cnc4c3C=CN(c3cccc(F)c3F)N4)on2)c(C(F)(F)F)c1.

What is the InChIKey of 2-(2-methoxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?

The InChIKey is FRMYDXDIZLAQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F5N5O6/c1-3-11-45-19-7-8-20(21(16-19)31(34,35)36)23-17-26(47-39-23)28(30(42)46-15-14-44-13-12-43-2)40-18-37-29-25(40)9-10-41(38-29)24-6-4-5-22(32)27(24)33/h4-10,16-18,28,38H,3,11-15H2,1-2H3.

What are the key properties of 2-(2-methoxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?

2-(2-methoxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate has a molecular weight of 663.60 g/mol, XLogP of 6.24, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 123382655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).