1-[3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl 2,2-dimethylpropanoate

C25H23F6N6O2+ — CID 11330758

About 1-[3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl 2,2-dimethylpropanoate

1-[3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 11330758) has the molecular formula C25H23F6N6O2+ and a molecular weight of 553.49 g/mol. Its IUPAC name is 1-[3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 1-[3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl 2,2-dimethylpropanoate
• PubChem CID: 11330758
• Molecular Formula: C25H23F6N6O2+
• Molecular Weight: 553.49 g/mol
• Exact Mass: 553.18
• IUPAC Name: 1-[3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl 2,2-dimethylpropanoate
• SMILES: CC(OC(=O)C(C)(C)C)[n+]1cc(-c2ncccc2C(F)(F)F)cc2nnc(Nc3ccc(C(F)(F)F)cc3)n21
• InChI: InChI=1S/C25H22F6N6O2/c1-14(39-21(38)23(2,3)4)36-13-15(20-18(25(29,30)31)6-5-11-32-20)12-19-34-35-22(37(19)36)33-17-9-7-16(8-10-17)24(26,27)28/h5-14H,1-4H3/p+1
• InChIKey: SYKLWWABTAQNFJ-UHFFFAOYSA-O
• XLogP: 5.97
• TPSA: 85.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	5.97
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 1-[3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl 2,2-dimethylpropanoate?

The IUPAC name of 1-[3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl 2,2-dimethylpropanoate (CID 11330758) is 1-[3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 1-[3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl 2,2-dimethylpropanoate?

The canonical SMILES for 1-[3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl 2,2-dimethylpropanoate is CC(OC(=O)C(C)(C)C)[n+]1cc(-c2ncccc2C(F)(F)F)cc2nnc(Nc3ccc(C(F)(F)F)cc3)n21.

What is the InChIKey of 1-[3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl 2,2-dimethylpropanoate?

The InChIKey is SYKLWWABTAQNFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22F6N6O2/c1-14(39-21(38)23(2,3)4)36-13-15(20-18(25(29,30)31)6-5-11-32-20)12-19-34-35-22(37(19)36)33-17-9-7-16(8-10-17)24(26,27)28/h5-14H,1-4H3/p+1.

What are the key properties of 1-[3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl 2,2-dimethylpropanoate?

1-[3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 553.49 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11330758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).