[3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate

C21H20F4N4O5 — CID 68505632

About [3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate

[3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 68505632) has the molecular formula C21H20F4N4O5 and a molecular weight of 484.41 g/mol. Its IUPAC name is [3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 68505632
• Molecular Formula: C21H20F4N4O5
• Molecular Weight: 484.41 g/mol
• Exact Mass: 484.14
• IUPAC Name: [3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C)C(=O)C3)c2)nn(OC(=O)C(F)(F)F)c(=O)c1C
• InChI: InChI=1S/C21H20F4N4O5/c1-11-12(2)18(31)29(34-20(33)21(23,24)25)26-16(11)9-13-4-5-15(22)14(8-13)19(32)28-7-6-27(3)17(30)10-28/h4-5,8H,6-7,9-10H2,1-3H3
• InChIKey: DVGHWQWOVPKAIK-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 101.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.41
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate (CID 68505632) is [3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate is Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C)C(=O)C3)c2)nn(OC(=O)C(F)(F)F)c(=O)c1C.

What is the InChIKey of [3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is DVGHWQWOVPKAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O5/c1-11-12(2)18(31)29(34-20(33)21(23,24)25)26-16(11)9-13-4-5-15(22)14(8-13)19(32)28-7-6-27(3)17(30)10-28/h4-5,8H,6-7,9-10H2,1-3H3.

What are the key properties of [3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate?

[3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 484.41 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-fluoro-3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxopyridazin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68505632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).