4-methyl-6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid

C17H15F3N2O5S — CID 153322164

IUPAC4-methyl-6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid
SMILESCc1cc(-c2ccc3c(c2)NCCC3)nc(C(=O)O)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H15F3N2O5S/c1-9-7-13(11-5-4-10-3-2-6-21-12(10)8-11)22-14(16(23)24)15(9)27-28(25,26)17(18,19)20/h4-5,7-8,21H,2-3,6H2,1H3,(H,23,24)
InChIKeyKZLGLAAHUNQXCD-UHFFFAOYSA-N
MW416.38 g/mol
LogP3.34
Rot. Bonds4

About 4-methyl-6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid

4-methyl-6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid (PubChem CID 153322164) has the molecular formula C17H15F3N2O5S and a molecular weight of 416.38 g/mol. Its IUPAC name is 4-methyl-6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid
PubChem CID153322164
Molecular FormulaC17H15F3N2O5S
Molecular Weight416.38 g/mol
Exact Mass416.07
IUPAC Name4-methyl-6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid
SMILESCc1cc(-c2ccc3c(c2)NCCC3)nc(C(=O)O)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H15F3N2O5S/c1-9-7-13(11-5-4-10-3-2-6-21-12(10)8-11)22-14(16(23)24)15(9)27-28(25,26)17(18,19)20/h4-5,7-8,21H,2-3,6H2,1H3,(H,23,24)
InChIKeyKZLGLAAHUNQXCD-UHFFFAOYSA-N
XLogP3.34
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid?
The IUPAC name of 4-methyl-6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid (CID 153322164) is 4-methyl-6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid?
The canonical SMILES for 4-methyl-6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid is Cc1cc(-c2ccc3c(c2)NCCC3)nc(C(=O)O)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-methyl-6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid?
The InChIKey is KZLGLAAHUNQXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O5S/c1-9-7-13(11-5-4-10-3-2-6-21-12(10)8-11)22-14(16(23)24)15(9)27-28(25,26)17(18,19)20/h4-5,7-8,21H,2-3,6H2,1H3,(H,23,24).
What are the key properties of 4-methyl-6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid?
4-methyl-6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid has a molecular weight of 416.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 153322164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).