2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C16H19F5N2O3S — CID 90839335

IUPAC2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(CSC(=O)N(C)C)c(C(F)(F)F)nc(C(F)F)c1C(=O)O
InChIInChI=1S/C16H19F5N2O3S/c1-7(2)5-8-9(6-27-15(26)23(3)4)12(16(19,20)21)22-11(13(17)18)10(8)14(24)25/h7,13H,5-6H2,1-4H3,(H,24,25)
InChIKeyWJSHJAZTHXKYFT-UHFFFAOYSA-N
MW414.40 g/mol
LogP4.85
Rot. Bonds6

About 2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 90839335) has the molecular formula C16H19F5N2O3S and a molecular weight of 414.40 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID90839335
Molecular FormulaC16H19F5N2O3S
Molecular Weight414.40 g/mol
Exact Mass414.10
IUPAC Name2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(CSC(=O)N(C)C)c(C(F)(F)F)nc(C(F)F)c1C(=O)O
InChIInChI=1S/C16H19F5N2O3S/c1-7(2)5-8-9(6-27-15(26)23(3)4)12(16(19,20)21)22-11(13(17)18)10(8)14(24)25/h7,13H,5-6H2,1-4H3,(H,24,25)
InChIKeyWJSHJAZTHXKYFT-UHFFFAOYSA-N
XLogP4.85
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)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

Related Compounds

5-[(3,5-ditert-butylphenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 90975676
2-(difluoromethyl)-4-(2-methylpropyl)-5-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91258203
5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91331257
5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91449834
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668776
2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 23220106
2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91124535
5-(2,4-ditert-butylphenyl)sulfanylcarbonyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 90774402
methyl 5-[(3,4-dichlorophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668894
2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid
CID 57258105
methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668788
6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid
CID 87988185

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 90839335) is 2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)Cc1c(CSC(=O)N(C)C)c(C(F)(F)F)nc(C(F)F)c1C(=O)O.
What is the InChIKey of 2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is WJSHJAZTHXKYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F5N2O3S/c1-7(2)5-8-9(6-27-15(26)23(3)4)12(16(19,20)21)22-11(13(17)18)10(8)14(24)25/h7,13H,5-6H2,1-4H3,(H,24,25).
What are the key properties of 2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 414.40 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 90839335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).