5-ethoxycarbonyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2-carboxylic acid

C18H14F3N3O4S — CID 163275973

IUPAC5-ethoxycarbonyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2-carboxylic acid
SMILESCCOC(=O)c1ccc(C(=O)O)nc1-c1nc2cc(SC(F)(F)F)ccc2n1C
InChIInChI=1S/C18H14F3N3O4S/c1-3-28-17(27)10-5-6-11(16(25)26)22-14(10)15-23-12-8-9(29-18(19,20)21)4-7-13(12)24(15)2/h4-8H,3H2,1-2H3,(H,25,26)
InChIKeyYCTNHCFERDGLCY-UHFFFAOYSA-N
MW425.39 g/mol
LogP4.12
Rot. Bonds5

About 5-ethoxycarbonyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2-carboxylic acid

5-ethoxycarbonyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2-carboxylic acid (PubChem CID 163275973) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is 5-ethoxycarbonyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2-carboxylic acid
PubChem CID163275973
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Name5-ethoxycarbonyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2-carboxylic acid
SMILESCCOC(=O)c1ccc(C(=O)O)nc1-c1nc2cc(SC(F)(F)F)ccc2n1C
InChIInChI=1S/C18H14F3N3O4S/c1-3-28-17(27)10-5-6-11(16(25)26)22-14(10)15-23-12-8-9(29-18(19,20)21)4-7-13(12)24(15)2/h4-8H,3H2,1-2H3,(H,25,26)
InChIKeyYCTNHCFERDGLCY-UHFFFAOYSA-N
XLogP4.12
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-ethoxycarbonyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2-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 5-ethoxycarbonyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2-carboxylic acid (CID 163275973) is 5-ethoxycarbonyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2-carboxylic acid is CCOC(=O)c1ccc(C(=O)O)nc1-c1nc2cc(SC(F)(F)F)ccc2n1C.
What is the InChIKey of 5-ethoxycarbonyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2-carboxylic acid?
The InChIKey is YCTNHCFERDGLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c1-3-28-17(27)10-5-6-11(16(25)26)22-14(10)15-23-12-8-9(29-18(19,20)21)4-7-13(12)24(15)2/h4-8H,3H2,1-2H3,(H,25,26).
What are the key properties of 5-ethoxycarbonyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2-carboxylic acid?
5-ethoxycarbonyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2-carboxylic acid has a molecular weight of 425.39 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 163275973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).