3-[2,4-bis(trifluoromethyl)phenyl]-5-[1-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]ethyl]-1,2-oxazole

C24H14F8N5O+ — CID 86575707

About 3-[2,4-bis(trifluoromethyl)phenyl]-5-[1-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]ethyl]-1,2-oxazole

3-[2,4-bis(trifluoromethyl)phenyl]-5-[1-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]ethyl]-1,2-oxazole (PubChem CID 86575707) has the molecular formula C24H14F8N5O+ and a molecular weight of 540.39 g/mol. Its IUPAC name is 3-[2,4-bis(trifluoromethyl)phenyl]-5-[1-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]ethyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[2,4-bis(trifluoromethyl)phenyl]-5-[1-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]ethyl]-1,2-oxazole
• PubChem CID: 86575707
• Molecular Formula: C24H14F8N5O+
• Molecular Weight: 540.39 g/mol
• Exact Mass: 540.11
• IUPAC Name: 3-[2,4-bis(trifluoromethyl)phenyl]-5-[1-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]ethyl]-1,2-oxazole
• SMILES: CC(c1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)no1)[n+]1cc2[nH]c(-c3cccc(F)c3F)nc2cn1
• InChI: InChI=1S/C24H13F8N5O/c1-11(37-10-19-18(9-33-37)34-22(35-19)14-3-2-4-16(25)21(14)26)20-8-17(36-38-20)13-6-5-12(23(27,28)29)7-15(13)24(30,31)32/h2-11H,1H3/p+1
• InChIKey: FGBHRBUPJBMXEP-UHFFFAOYSA-O
• XLogP: 6.49
• TPSA: 71.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.39
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[1-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]ethyl]-1,2-oxazole?

The IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[1-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]ethyl]-1,2-oxazole (CID 86575707) is 3-[2,4-bis(trifluoromethyl)phenyl]-5-[1-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]ethyl]-1,2-oxazole.

What is the SMILES notation for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[1-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]ethyl]-1,2-oxazole?

The canonical SMILES for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[1-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]ethyl]-1,2-oxazole is CC(c1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)no1)[n+]1cc2[nH]c(-c3cccc(F)c3F)nc2cn1.

What is the InChIKey of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[1-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]ethyl]-1,2-oxazole?

The InChIKey is FGBHRBUPJBMXEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H13F8N5O/c1-11(37-10-19-18(9-33-37)34-22(35-19)14-3-2-4-16(25)21(14)26)20-8-17(36-38-20)13-6-5-12(23(27,28)29)7-15(13)24(30,31)32/h2-11H,1H3/p+1.

What are the key properties of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[1-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]ethyl]-1,2-oxazole?

3-[2,4-bis(trifluoromethyl)phenyl]-5-[1-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]ethyl]-1,2-oxazole has a molecular weight of 540.39 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[1-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]ethyl]-1,2-oxazole is sourced from PubChem (CID 86575707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).