[3-[[3-(4-cyclobutyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate

C24H26F4N4O5 — CID 154034494

About [3-[[3-(4-cyclobutyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate

[3-[[3-(4-cyclobutyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 154034494) has the molecular formula C24H26F4N4O5 and a molecular weight of 526.49 g/mol. Its IUPAC name is [3-[[3-(4-cyclobutyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[[3-(4-cyclobutyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 154034494
• Molecular Formula: C24H26F4N4O5
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.18
• IUPAC Name: [3-[[3-(4-cyclobutyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate
• SMILES: CC1=C(Cc2ccc(F)c(C(=O)N3CCN(C4CCC4)C(=O)C3)c2)N(OC(=O)C(F)(F)F)NC(=O)C1C
• InChI: InChI=1S/C24H26F4N4O5/c1-13-14(2)21(34)29-32(37-23(36)24(26,27)28)19(13)11-15-6-7-18(25)17(10-15)22(35)30-8-9-31(20(33)12-30)16-4-3-5-16/h6-7,10,14,16H,3-5,8-9,11-12H2,1-2H3,(H,29,34)
• InChIKey: NHPHCISMLQIKKW-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(4-cyclobutyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[[3-(4-cyclobutyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate (CID 154034494) is [3-[[3-(4-cyclobutyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[[3-(4-cyclobutyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[[3-(4-cyclobutyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate is CC1=C(Cc2ccc(F)c(C(=O)N3CCN(C4CCC4)C(=O)C3)c2)N(OC(=O)C(F)(F)F)NC(=O)C1C.

What is the InChIKey of [3-[[3-(4-cyclobutyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is NHPHCISMLQIKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N4O5/c1-13-14(2)21(34)29-32(37-23(36)24(26,27)28)19(13)11-15-6-7-18(25)17(10-15)22(35)30-8-9-31(20(33)12-30)16-4-3-5-16/h6-7,10,14,16H,3-5,8-9,11-12H2,1-2H3,(H,29,34).

What are the key properties of [3-[[3-(4-cyclobutyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate?

[3-[[3-(4-cyclobutyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 526.49 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-(4-cyclobutyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 154034494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).