methyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid

C23H24F4N4O7 — CID 162068226

IUPACmethyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c(C)c3C)ccc2F)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23FN4O5.C2HF3O2/c1-12-13(2)20(29)24-23-17(12)9-14-4-5-16(22)15(8-14)21(30)26-7-6-25(18(27)10-26)11-19(28)31-3;3-2(4,5)1(6)7/h4-5,8H,6-7,9-11H2,1-3H3,(H,24,29);(H,6,7)
InChIKeyZASRWMVJFVKDJG-UHFFFAOYSA-N
MW544.46 g/mol
LogP1.21
Rot. Bonds5

About methyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid

methyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 162068226) has the molecular formula C23H24F4N4O7 and a molecular weight of 544.46 g/mol. Its IUPAC name is methyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID162068226
Molecular FormulaC23H24F4N4O7
Molecular Weight544.46 g/mol
Exact Mass544.16
IUPAC Namemethyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c(C)c3C)ccc2F)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23FN4O5.C2HF3O2/c1-12-13(2)20(29)24-23-17(12)9-14-4-5-16(22)15(8-14)21(30)26-7-6-25(18(27)10-26)11-19(28)31-3;3-2(4,5)1(6)7/h4-5,8H,6-7,9-11H2,1-3H3,(H,24,29);(H,6,7)
InChIKeyZASRWMVJFVKDJG-UHFFFAOYSA-N
XLogP1.21
TPSA149.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.46
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-fluoro-3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925371
2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetic acid
CID 68506174
3-[[4-fluoro-3-[3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171923553
3-[[3-[4-(3,4-difluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925157
3-[[3-(4-cycloheptyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925171
3-[[4-fluoro-3-[3-oxo-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925369
3-[[4-fluoro-3-[4-[(1S,3R)-3-fluorocyclopentyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 173088399
4-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 171929022
1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid
CID 171925173
3-[[3-[4-[2-(dimethylamino)-3,3,3-trifluoropropanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171928229
3-[[3-[4-(2,2-dimethyloxan-4-yl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 68502303
3-[[3-[4-(4-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68502453

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid (CID 162068226) is methyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid is COC(=O)CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c(C)c3C)ccc2F)CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is ZASRWMVJFVKDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O5.C2HF3O2/c1-12-13(2)20(29)24-23-17(12)9-14-4-5-16(22)15(8-14)21(30)26-7-6-25(18(27)10-26)11-19(28)31-3;3-2(4,5)1(6)7/h4-5,8H,6-7,9-11H2,1-3H3,(H,24,29);(H,6,7).
What are the key properties of methyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid?
methyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 544.46 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162068226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).