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

C17H12F3N3O4S — CID 175444668

IUPAC3-methyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2,5-dicarboxylic acid
SMILESCc1cc(C(=O)O)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)nc1C(=O)O
InChIInChI=1S/C17H12F3N3O4S/c1-7-5-9(15(24)25)13(22-12(7)16(26)27)14-21-10-6-8(28-17(18,19)20)3-4-11(10)23(14)2/h3-6H,1-2H3,(H,24,25)(H,26,27)
InChIKeyFBDVQQKAIYQKDU-UHFFFAOYSA-N
MW411.36 g/mol
LogP3.95
Rot. Bonds4

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

3-methyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2,5-dicarboxylic acid (PubChem CID 175444668) has the molecular formula C17H12F3N3O4S and a molecular weight of 411.36 g/mol. Its IUPAC name is 3-methyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2,5-dicarboxylic acid
PubChem CID175444668
Molecular FormulaC17H12F3N3O4S
Molecular Weight411.36 g/mol
Exact Mass411.05
IUPAC Name3-methyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2,5-dicarboxylic acid
SMILESCc1cc(C(=O)O)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)nc1C(=O)O
InChIInChI=1S/C17H12F3N3O4S/c1-7-5-9(15(24)25)13(22-12(7)16(26)27)14-21-10-6-8(28-17(18,19)20)3-4-11(10)23(14)2/h3-6H,1-2H3,(H,24,25)(H,26,27)
InChIKeyFBDVQQKAIYQKDU-UHFFFAOYSA-N
XLogP3.95
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2,5-dicarboxylic acid?
The IUPAC name of 3-methyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2,5-dicarboxylic acid (CID 175444668) is 3-methyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2,5-dicarboxylic acid.
What is the SMILES notation for 3-methyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2,5-dicarboxylic acid?
The canonical SMILES for 3-methyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2,5-dicarboxylic acid is Cc1cc(C(=O)O)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)nc1C(=O)O.
What is the InChIKey of 3-methyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2,5-dicarboxylic acid?
The InChIKey is FBDVQQKAIYQKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4S/c1-7-5-9(15(24)25)13(22-12(7)16(26)27)14-21-10-6-8(28-17(18,19)20)3-4-11(10)23(14)2/h3-6H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 3-methyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2,5-dicarboxylic acid?
3-methyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2,5-dicarboxylic acid has a molecular weight of 411.36 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2,5-dicarboxylic acid is sourced from PubChem (CID 175444668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).