2-(3-amino-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone;2,2,2-trifluoroacetate

C30H33F3N6O6 — CID 87210009

About 2-(3-amino-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone;2,2,2-trifluoroacetate

2-(3-amino-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone;2,2,2-trifluoroacetate (PubChem CID 87210009) has the molecular formula C30H33F3N6O6 and a molecular weight of 630.62 g/mol. Its IUPAC name is 2-(3-amino-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-(3-amino-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone;2,2,2-trifluoroacetate
• PubChem CID: 87210009
• Molecular Formula: C30H33F3N6O6
• Molecular Weight: 630.62 g/mol
• Exact Mass: 630.24
• IUPAC Name: 2-(3-amino-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone;2,2,2-trifluoroacetate
• SMILES: COc1c(N2CCOCC2)cc(C(=O)C[n+]2nc(N)n3nc(Oc4ccccc4)ccc32)cc1C(C)(C)C.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C28H33N6O4.C2HF3O2/c1-28(2,3)21-16-19(17-22(26(21)36-4)32-12-14-37-15-13-32)23(35)18-33-25-11-10-24(30-34(25)27(29)31-33)38-20-8-6-5-7-9-20;3-2(4,5)1(6)7/h5-11,16-17H,12-15,18H2,1-4H3,(H2,29,31);(H,6,7)/q+1;/p-1
• InChIKey: PZBZASAQBBNRAH-UHFFFAOYSA-M
• XLogP: 2.72
• TPSA: 148.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.62
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone;2,2,2-trifluoroacetate?

The IUPAC name of 2-(3-amino-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone;2,2,2-trifluoroacetate (CID 87210009) is 2-(3-amino-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-(3-amino-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone;2,2,2-trifluoroacetate?

The canonical SMILES for 2-(3-amino-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone;2,2,2-trifluoroacetate is COc1c(N2CCOCC2)cc(C(=O)C[n+]2nc(N)n3nc(Oc4ccccc4)ccc32)cc1C(C)(C)C.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-(3-amino-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone;2,2,2-trifluoroacetate?

The InChIKey is PZBZASAQBBNRAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H33N6O4.C2HF3O2/c1-28(2,3)21-16-19(17-22(26(21)36-4)32-12-14-37-15-13-32)23(35)18-33-25-11-10-24(30-34(25)27(29)31-33)38-20-8-6-5-7-9-20;3-2(4,5)1(6)7/h5-11,16-17H,12-15,18H2,1-4H3,(H2,29,31);(H,6,7)/q+1;/p-1.

What are the key properties of 2-(3-amino-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone;2,2,2-trifluoroacetate?

2-(3-amino-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone;2,2,2-trifluoroacetate has a molecular weight of 630.62 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone;2,2,2-trifluoroacetate is sourced from PubChem (CID 87210009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).