1-(6-methylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C26H22F3N3O4S — CID 57410328

IUPAC1-(6-methylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCSc1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C26H22F3N3O4S/c1-14(2)15-4-6-17(7-5-15)23(33)21-22(16-8-10-18(11-9-16)36-26(27,28)29)32(25(35)24(21)34)19-12-13-20(37-3)31-30-19/h4-14,21-22H,1-3H3
InChIKeyIVNJZSNSQWMOTA-UHFFFAOYSA-N
MW529.54 g/mol
LogP5.38
Rot. Bonds7

About 1-(6-methylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

1-(6-methylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 57410328) has the molecular formula C26H22F3N3O4S and a molecular weight of 529.54 g/mol. Its IUPAC name is 1-(6-methylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(6-methylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID57410328
Molecular FormulaC26H22F3N3O4S
Molecular Weight529.54 g/mol
Exact Mass529.13
IUPAC Name1-(6-methylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCSc1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C26H22F3N3O4S/c1-14(2)15-4-6-17(7-5-15)23(33)21-22(16-8-10-18(11-9-16)36-26(27,28)29)32(25(35)24(21)34)19-12-13-20(37-3)31-30-19/h4-14,21-22H,1-3H3
InChIKeyIVNJZSNSQWMOTA-UHFFFAOYSA-N
XLogP5.38
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(6-methylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione 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-Methoxy-4-(4-methyl-benzoyl)-1-(6-methyl-pyridazin-3-yl)-5-(4-trifluoromethoxy-phenyl)-1,5-dihydro-pyrrol-2-one
CID 49855522
N-[4-(4-isopropyl-benzoyl)-1-(6-methyl-pyridazin-3-yl)-2-oxo-5(R)-(4-trifluoromethoxy-phenyl)-2,5-dihydro-1H-pyrrol-3-yl]-methanesulfonamide
CID 49856670
4-amino-1-(6-methylpyridazin-3-yl)-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 49858402
4-(4-Propan-2-ylbenzoyl)-1-(6-propan-2-yloxypyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410327
1-(6-Phenylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410329
1-[6-(2-Methoxyethoxy)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410330
1-(6-Ethynylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410454
1-(6-Methylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410455
1-[6-(2-Methylpropyl)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410456
1-[6-(Morpholin-4-ylmethyl)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410458
1-(6-Ethylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410575
N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]methanesulfonamide
CID 57410578

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 1-(6-methylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 57410328) is 1-(6-methylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(6-methylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 1-(6-methylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is CSc1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1.
What is the InChIKey of 1-(6-methylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is IVNJZSNSQWMOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4S/c1-14(2)15-4-6-17(7-5-15)23(33)21-22(16-8-10-18(11-9-16)36-26(27,28)29)32(25(35)24(21)34)19-12-13-20(37-3)31-30-19/h4-14,21-22H,1-3H3.
What are the key properties of 1-(6-methylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
1-(6-methylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 529.54 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 57410328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).