5-ethyl-3-[[4-fluoro-3-[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

C22H21F7N4O5 — CID 171924110

About 5-ethyl-3-[[4-fluoro-3-[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

5-ethyl-3-[[4-fluoro-3-[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 171924110) has the molecular formula C22H21F7N4O5 and a molecular weight of 554.42 g/mol. Its IUPAC name is 5-ethyl-3-[[4-fluoro-3-[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-ethyl-3-[[4-fluoro-3-[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 171924110
• Molecular Formula: C22H21F7N4O5
• Molecular Weight: 554.42 g/mol
• Exact Mass: 554.14
• IUPAC Name: 5-ethyl-3-[[4-fluoro-3-[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
• SMILES: CCc1cc(Cc2ccc(F)c(C(=O)N3CCN(CC(F)(F)F)C(=O)C3)c2)n[nH]c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H20F4N4O3.C2HF3O2/c1-2-13-9-14(25-26-18(13)30)7-12-3-4-16(21)15(8-12)19(31)27-5-6-28(17(29)10-27)11-20(22,23)24;3-2(4,5)1(6)7/h3-4,8-9H,2,5-7,10-11H2,1H3,(H,26,30);(H,6,7)
• InChIKey: AEVPSIRVWFVTGU-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 123.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.42
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[[4-fluoro-3-[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-ethyl-3-[[4-fluoro-3-[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (CID 171924110) is 5-ethyl-3-[[4-fluoro-3-[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-ethyl-3-[[4-fluoro-3-[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-ethyl-3-[[4-fluoro-3-[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is CCc1cc(Cc2ccc(F)c(C(=O)N3CCN(CC(F)(F)F)C(=O)C3)c2)n[nH]c1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 5-ethyl-3-[[4-fluoro-3-[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?

The InChIKey is AEVPSIRVWFVTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O3.C2HF3O2/c1-2-13-9-14(25-26-18(13)30)7-12-3-4-16(21)15(8-12)19(31)27-5-6-28(17(29)10-27)11-20(22,23)24;3-2(4,5)1(6)7/h3-4,8-9H,2,5-7,10-11H2,1H3,(H,26,30);(H,6,7).

What are the key properties of 5-ethyl-3-[[4-fluoro-3-[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?

5-ethyl-3-[[4-fluoro-3-[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 554.42 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-3-[[4-fluoro-3-[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171924110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).