5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium-7-amine

C24H16F7N6O+ — CID 90727148

About 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium-7-amine

5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium-7-amine (PubChem CID 90727148) has the molecular formula C24H16F7N6O+ and a molecular weight of 537.42 g/mol. Its IUPAC name is 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium-7-amine.

Molecular Properties

• Compound Name: 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium-7-amine
• PubChem CID: 90727148
• Molecular Formula: C24H16F7N6O+
• Molecular Weight: 537.42 g/mol
• Exact Mass: 537.13
• IUPAC Name: 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium-7-amine
• SMILES: Fc1ccccc1CNc1n[n+](Cc2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)no2)cc2[nH]cnc12
• InChI: InChI=1S/C24H15F7N6O/c25-18-4-2-1-3-13(18)9-32-22-21-20(33-12-34-21)11-37(35-22)10-15-8-19(36-38-15)16-6-5-14(23(26,27)28)7-17(16)24(29,30)31/h1-8,11-12H,9-10H2,(H,32,35)/p+1
• InChIKey: FRVUXTBMYRNDOV-UHFFFAOYSA-O
• XLogP: 5.74
• TPSA: 83.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.42
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium-7-amine?

The IUPAC name of 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium-7-amine (CID 90727148) is 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium-7-amine.

What is the SMILES notation for 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium-7-amine?

The canonical SMILES for 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium-7-amine is Fc1ccccc1CNc1n[n+](Cc2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)no2)cc2[nH]cnc12.

What is the InChIKey of 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium-7-amine?

The InChIKey is FRVUXTBMYRNDOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H15F7N6O/c25-18-4-2-1-3-13(18)9-32-22-21-20(33-12-34-21)11-37(35-22)10-15-8-19(36-38-15)16-6-5-14(23(26,27)28)7-17(16)24(29,30)31/h1-8,11-12H,9-10H2,(H,32,35)/p+1.

What are the key properties of 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium-7-amine?

5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium-7-amine has a molecular weight of 537.42 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium-7-amine is sourced from PubChem (CID 90727148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).