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

C27H35F3N6O6 — CID 67016846

About 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-imino-6-propan-2-yloxy-[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-(3-imino-6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 67016846) has the molecular formula C27H35F3N6O6 and a molecular weight of 596.61 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-imino-6-propan-2-yloxy-[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-(3-imino-6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 67016846
• Molecular Formula: C27H35F3N6O6
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.26
• IUPAC Name: 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-imino-6-propan-2-yloxy-[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(OC(C)C)nn12
• InChI: InChI=1S/C25H34N6O4.C2HF3O2/c1-16(2)35-22-8-7-21-27-30(24(26)31(21)28-22)15-20(32)17-13-18(25(3,4)5)23(33-6)19(14-17)29-9-11-34-12-10-29;3-2(4,5)1(6)7/h7-8,13-14,16,26H,9-12,15H2,1-6H3;(H,6,7)/b26-24+
• InChIKey: HGJUAGGTQSZSGW-DVNIKIMTSA-N
• XLogP: 3.46
• TPSA: 144.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-imino-6-propan-2-yloxy-[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-(3-imino-6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid (CID 67016846) is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-imino-6-propan-2-yloxy-[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-(3-imino-6-propan-2-yloxy-[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-(3-imino-6-propan-2-yloxy-[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(OC(C)C)nn12.

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

The InChIKey is HGJUAGGTQSZSGW-DVNIKIMTSA-N. The full InChI is InChI=1S/C25H34N6O4.C2HF3O2/c1-16(2)35-22-8-7-21-27-30(24(26)31(21)28-22)15-20(32)17-13-18(25(3,4)5)23(33-6)19(14-17)29-9-11-34-12-10-29;3-2(4,5)1(6)7/h7-8,13-14,16,26H,9-12,15H2,1-6H3;(H,6,7)/b26-24+;.

What are the key properties of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-imino-6-propan-2-yloxy-[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-(3-imino-6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 596.61 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-imino-6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67016846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).