3-[[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

C26H28F4N6O4 — CID 171926031

About 3-[[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

3-[[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 171926031) has the molecular formula C26H28F4N6O4 and a molecular weight of 564.54 g/mol. Its IUPAC name is 3-[[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 171926031
• Molecular Formula: C26H28F4N6O4
• Molecular Weight: 564.54 g/mol
• Exact Mass: 564.21
• IUPAC Name: 3-[[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
• SMILES: CCc1cc(Cc2ccc(F)c(C(=O)N3CCN(c4nc(C)cnc4C)CC3)c2)n[nH]c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27FN6O2.C2HF3O2/c1-4-18-13-19(28-29-23(18)32)11-17-5-6-21(25)20(12-17)24(33)31-9-7-30(8-10-31)22-16(3)26-14-15(2)27-22;3-2(4,5)1(6)7/h5-6,12-14H,4,7-11H2,1-3H3,(H,29,32);(H,6,7)
• InChIKey: OYBRMWUDMUTCSM-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 132.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (CID 171926031) is 3-[[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is CCc1cc(Cc2ccc(F)c(C(=O)N3CCN(c4nc(C)cnc4C)CC3)c2)n[nH]c1=O.O=C(O)C(F)(F)F.

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

The InChIKey is OYBRMWUDMUTCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2.C2HF3O2/c1-4-18-13-19(28-29-23(18)32)11-17-5-6-21(25)20(12-17)24(33)31-9-7-30(8-10-31)22-16(3)26-14-15(2)27-22;3-2(4,5)1(6)7/h5-6,12-14H,4,7-11H2,1-3H3,(H,29,32);(H,6,7).

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

3-[[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 564.54 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171926031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).