methyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate

C27H21F5N5O4+ — CID 86575830

About methyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate

methyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (PubChem CID 86575830) has the molecular formula C27H21F5N5O4+ and a molecular weight of 574.49 g/mol. Its IUPAC name is methyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
• PubChem CID: 86575830
• Molecular Formula: C27H21F5N5O4+
• Molecular Weight: 574.49 g/mol
• Exact Mass: 574.15
• IUPAC Name: methyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
• SMILES: CCCOc1ccc(-c2cc(C(C(=O)OC)[n+]3cc4[nH]c(-c5cccc(F)c5F)nc4cn3)on2)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H20F5N5O4/c1-3-9-40-14-7-8-15(17(10-14)27(30,31)32)19-11-22(41-36-19)24(26(38)39-2)37-13-21-20(12-33-37)34-25(35-21)16-5-4-6-18(28)23(16)29/h4-8,10-13,24H,3,9H2,1-2H3/p+1
• InChIKey: VLPPBCZTUNUFEJ-UHFFFAOYSA-O
• XLogP: 5.42
• TPSA: 107.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.49
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (CID 86575830) is methyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.

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

The canonical SMILES for methyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is CCCOc1ccc(-c2cc(C(C(=O)OC)[n+]3cc4[nH]c(-c5cccc(F)c5F)nc4cn3)on2)c(C(F)(F)F)c1.

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

The InChIKey is VLPPBCZTUNUFEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H20F5N5O4/c1-3-9-40-14-7-8-15(17(10-14)27(30,31)32)19-11-22(41-36-19)24(26(38)39-2)37-13-21-20(12-33-37)34-25(35-21)16-5-4-6-18(28)23(16)29/h4-8,10-13,24H,3,9H2,1-2H3/p+1.

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

methyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate has a molecular weight of 574.49 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 86575830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).