1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid

C26H33F3N6O5 — CID 66941396

About 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 66941396) has the molecular formula C26H33F3N6O5 and a molecular weight of 566.58 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 66941396
• Molecular Formula: C26H33F3N6O5
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.25
• IUPAC Name: 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=c1\n(CC(=O)c2cc(N3CCOCC3)c(OC)c(C(C)(C)C)c2)nc2ccc(CC)nn12
• InChI: InChI=1S/C24H32N6O3.C2HF3O2/c1-6-17-7-8-21-27-29(23(25)30(21)26-17)15-20(31)16-13-18(24(2,3)4)22(32-5)19(14-16)28-9-11-33-12-10-28;3-2(4,5)1(6)7/h7-8,13-14,25H,6,9-12,15H2,1-5H3;(H,6,7)/b25-23+
• InChIKey: ZJPUJGKFGONQJB-PHEASTCWSA-N
• XLogP: 3.23
• TPSA: 135.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid (CID 66941396) is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=c1\n(CC(=O)c2cc(N3CCOCC3)c(OC)c(C(C)(C)C)c2)nc2ccc(CC)nn12.

What is the InChIKey of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is ZJPUJGKFGONQJB-PHEASTCWSA-N. The full InChI is InChI=1S/C24H32N6O3.C2HF3O2/c1-6-17-7-8-21-27-29(23(25)30(21)26-17)15-20(31)16-13-18(24(2,3)4)22(32-5)19(14-16)28-9-11-33-12-10-28;3-2(4,5)1(6)7/h7-8,13-14,25H,6,9-12,15H2,1-5H3;(H,6,7)/b25-23+;.

What are the key properties of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid?

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 566.58 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66941396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).