2-chloro-3-[2-chloro-4-fluoro-5-[3-methyl-5-oxo-4-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]propanoic acid;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid

C26H24Cl2F4N6O6 — CID 11239263

IUPAC2-chloro-3-[2-chloro-4-fluoro-5-[3-methyl-5-oxo-4-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]propanoic acid;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
SMILESCC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O.Cc1nn(-c2cc(CC(Cl)C(=O)O)c(Cl)cc2F)c(=O)n1C(F)(F)F
InChIInChI=1S/C13H9Cl2F4N3O3.C13H15N3O3/c1-5-20-22(12(25)21(5)13(17,18)19)10-3-6(2-8(15)11(23)24)7(14)4-9(10)16;1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h3-4,8H,2H2,1H3,(H,23,24);4-7H,1-3H3,(H,17,18)(H,15,16,19)
InChIKeyLPQOJZCXJHOAOM-UHFFFAOYSA-N
MW663.41 g/mol
LogP3.92
Rot. Bonds7

About 2-chloro-3-[2-chloro-4-fluoro-5-[3-methyl-5-oxo-4-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]propanoic acid;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid

2-chloro-3-[2-chloro-4-fluoro-5-[3-methyl-5-oxo-4-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]propanoic acid;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid (PubChem CID 11239263) has the molecular formula C26H24Cl2F4N6O6 and a molecular weight of 663.41 g/mol. Its IUPAC name is 2-chloro-3-[2-chloro-4-fluoro-5-[3-methyl-5-oxo-4-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]propanoic acid;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-3-[2-chloro-4-fluoro-5-[3-methyl-5-oxo-4-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]propanoic acid;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
PubChem CID11239263
Molecular FormulaC26H24Cl2F4N6O6
Molecular Weight663.41 g/mol
Exact Mass662.11
IUPAC Name2-chloro-3-[2-chloro-4-fluoro-5-[3-methyl-5-oxo-4-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]propanoic acid;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
SMILESCC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O.Cc1nn(-c2cc(CC(Cl)C(=O)O)c(Cl)cc2F)c(=O)n1C(F)(F)F
InChIInChI=1S/C13H9Cl2F4N3O3.C13H15N3O3/c1-5-20-22(12(25)21(5)13(17,18)19)10-3-6(2-8(15)11(23)24)7(14)4-9(10)16;1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h3-4,8H,2H2,1H3,(H,23,24);4-7H,1-3H3,(H,17,18)(H,15,16,19)
InChIKeyLPQOJZCXJHOAOM-UHFFFAOYSA-N
XLogP3.92
TPSA168.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.41
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-3-[2-chloro-4-fluoro-5-[3-methyl-5-oxo-4-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]propanoic acid;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-chloro-4-fluoro-5-[3-methyl-5-oxo-4-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]propanoic acid;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-3-[2-chloro-4-fluoro-5-[3-methyl-5-oxo-4-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]propanoic acid;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid (CID 11239263) is 2-chloro-3-[2-chloro-4-fluoro-5-[3-methyl-5-oxo-4-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]propanoic acid;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-3-[2-chloro-4-fluoro-5-[3-methyl-5-oxo-4-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]propanoic acid;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-3-[2-chloro-4-fluoro-5-[3-methyl-5-oxo-4-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]propanoic acid;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid is CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O.Cc1nn(-c2cc(CC(Cl)C(=O)O)c(Cl)cc2F)c(=O)n1C(F)(F)F.
What is the InChIKey of 2-chloro-3-[2-chloro-4-fluoro-5-[3-methyl-5-oxo-4-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]propanoic acid;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid?
The InChIKey is LPQOJZCXJHOAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F4N3O3.C13H15N3O3/c1-5-20-22(12(25)21(5)13(17,18)19)10-3-6(2-8(15)11(23)24)7(14)4-9(10)16;1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h3-4,8H,2H2,1H3,(H,23,24);4-7H,1-3H3,(H,17,18)(H,15,16,19).
What are the key properties of 2-chloro-3-[2-chloro-4-fluoro-5-[3-methyl-5-oxo-4-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]propanoic acid;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid?
2-chloro-3-[2-chloro-4-fluoro-5-[3-methyl-5-oxo-4-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]propanoic acid;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid has a molecular weight of 663.41 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-chloro-4-fluoro-5-[3-methyl-5-oxo-4-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]propanoic acid;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 11239263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).