6-(Difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid

C16H12F5NO2S — CID 21282445

IUPAC6-(difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCC1=C(C(=NC(=C1SC2=CC=CC=C2)C(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H12F5NO2S/c1-2-9-10(15(23)24)13(16(19,20)21)22-11(14(17)18)12(9)25-8-6-4-3-5-7-8/h3-7,14H,2H2,1H3,(H,23,24)
InChIKeyZKLPDHGCKLRIBE-UHFFFAOYSA-N
MW377.30 g/mol
LogP4.80
Rot. Bonds5

About 6-(Difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid

6-(Difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 21282445) has the molecular formula C16H12F5NO2S and a molecular weight of 377.30 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(Difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID21282445
Molecular FormulaC16H12F5NO2S
Molecular Weight377.30 g/mol
Exact Mass377.05
IUPAC Name6-(difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCC1=C(C(=NC(=C1SC2=CC=CC=C2)C(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H12F5NO2S/c1-2-9-10(15(23)24)13(16(19,20)21)22-11(14(17)18)12(9)25-8-6-4-3-5-7-8/h3-7,14H,2H2,1H3,(H,23,24)
InChIKeyZKLPDHGCKLRIBE-UHFFFAOYSA-N
XLogP4.80
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity456

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-(Difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(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

Frequently Asked Questions

What is the IUPAC name of 6-(Difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(Difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 21282445) is 6-(difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(Difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(Difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is CCC1=C(C(=NC(=C1SC2=CC=CC=C2)C(F)F)C(F)(F)F)C(=O)O.
What is the InChIKey of 6-(Difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is ZKLPDHGCKLRIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5NO2S/c1-2-9-10(15(23)24)13(16(19,20)21)22-11(14(17)18)12(9)25-8-6-4-3-5-7-8/h3-7,14H,2H2,1H3,(H,23,24).
What are the key properties of 6-(Difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
6-(Difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 377.30 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(Difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 21282445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).