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

C16H13F3N2O5S — CID 141272440

IUPAC6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc3c(c2)NCCC3)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H13F3N2O5S/c17-16(18,19)27(24,25)26-13-6-5-11(21-14(13)15(22)23)10-4-3-9-2-1-7-20-12(9)8-10/h3-6,8,20H,1-2,7H2,(H,22,23)
InChIKeyJBKFTDNFBLMNEZ-UHFFFAOYSA-N
MW402.35 g/mol
LogP3.03
Rot. Bonds4

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

6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid (PubChem CID 141272440) has the molecular formula C16H13F3N2O5S and a molecular weight of 402.35 g/mol. Its IUPAC name is 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid
PubChem CID141272440
Molecular FormulaC16H13F3N2O5S
Molecular Weight402.35 g/mol
Exact Mass402.05
IUPAC Name6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc3c(c2)NCCC3)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H13F3N2O5S/c17-16(18,19)27(24,25)26-13-6-5-11(21-14(13)15(22)23)10-4-3-9-2-1-7-20-12(9)8-10/h3-6,8,20H,1-2,7H2,(H,22,23)
InChIKeyJBKFTDNFBLMNEZ-UHFFFAOYSA-N
XLogP3.03
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 53.03
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 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid?
The IUPAC name of 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid (CID 141272440) is 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid is O=C(O)c1nc(-c2ccc3c(c2)NCCC3)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid?
The InChIKey is JBKFTDNFBLMNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O5S/c17-16(18,19)27(24,25)26-13-6-5-11(21-14(13)15(22)23)10-4-3-9-2-1-7-20-12(9)8-10/h3-6,8,20H,1-2,7H2,(H,22,23).
What are the key properties of 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid?
6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid has a molecular weight of 402.35 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 141272440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).