6-ethoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid

C18H14F3N3O4S — CID 163275981

IUPAC6-ethoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid
SMILESCCOC(=O)c1ccc(C(=O)O)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)n1
InChIInChI=1S/C18H14F3N3O4S/c1-3-28-17(27)11-6-5-10(16(25)26)14(22-11)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)
InChIKeyFOIDSFFPQJIKSH-UHFFFAOYSA-N
MW425.39 g/mol
LogP4.12
Rot. Bonds5

About 6-ethoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid

6-ethoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid (PubChem CID 163275981) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is 6-ethoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-ethoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid
PubChem CID163275981
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Name6-ethoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid
SMILESCCOC(=O)c1ccc(C(=O)O)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)n1
InChIInChI=1S/C18H14F3N3O4S/c1-3-28-17(27)11-6-5-10(16(25)26)14(22-11)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)
InChIKeyFOIDSFFPQJIKSH-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

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-ethoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid (CID 163275981) is 6-ethoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-ethoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-ethoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid is CCOC(=O)c1ccc(C(=O)O)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)n1.
What is the InChIKey of 6-ethoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid?
The InChIKey is FOIDSFFPQJIKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c1-3-28-17(27)11-6-5-10(16(25)26)14(22-11)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 6-ethoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid?
6-ethoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-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 6-ethoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 163275981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).