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

C17H12F3N3O4S — CID 163275980

IUPAC6-methoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid
SMILESCOC(=O)c1ccc(C(=O)O)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)n1
InChIInChI=1S/C17H12F3N3O4S/c1-23-12-6-3-8(28-17(18,19)20)7-11(12)22-14(23)13-9(15(24)25)4-5-10(21-13)16(26)27-2/h3-7H,1-2H3,(H,24,25)
InChIKeyPTBPWUPAIKSLAQ-UHFFFAOYSA-N
MW411.36 g/mol
LogP3.73
Rot. Bonds4

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

6-methoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid (PubChem CID 163275980) has the molecular formula C17H12F3N3O4S and a molecular weight of 411.36 g/mol. Its IUPAC name is 6-methoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-methoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid
PubChem CID163275980
Molecular FormulaC17H12F3N3O4S
Molecular Weight411.36 g/mol
Exact Mass411.05
IUPAC Name6-methoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid
SMILESCOC(=O)c1ccc(C(=O)O)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)n1
InChIInChI=1S/C17H12F3N3O4S/c1-23-12-6-3-8(28-17(18,19)20)7-11(12)22-14(23)13-9(15(24)25)4-5-10(21-13)16(26)27-2/h3-7H,1-2H3,(H,24,25)
InChIKeyPTBPWUPAIKSLAQ-UHFFFAOYSA-N
XLogP3.73
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-methoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid (CID 163275980) is 6-methoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-methoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-methoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid is COC(=O)c1ccc(C(=O)O)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)n1.
What is the InChIKey of 6-methoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid?
The InChIKey is PTBPWUPAIKSLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4S/c1-23-12-6-3-8(28-17(18,19)20)7-11(12)22-14(23)13-9(15(24)25)4-5-10(21-13)16(26)27-2/h3-7H,1-2H3,(H,24,25).
What are the key properties of 6-methoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid?
6-methoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid has a molecular weight of 411.36 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxycarbonyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 163275980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).