2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C11H13F3N2O2S — CID 79877167

IUPAC2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCSCCCNc1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C11H13F3N2O2S/c1-19-6-2-5-15-9-7(10(17)18)3-4-8(16-9)11(12,13)14/h3-4H,2,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyKINYWPXIBGNZCY-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.96
Rot. Bonds6

About 2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 79877167) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID79877167
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC Name2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCSCCCNc1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C11H13F3N2O2S/c1-19-6-2-5-15-9-7(10(17)18)3-4-8(16-9)11(12,13)14/h3-4H,2,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyKINYWPXIBGNZCY-UHFFFAOYSA-N
XLogP2.96
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876689
2-(5-hydroxypentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 107319679
2-[2-(dimethylamino)ethylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79877024
2-(2-butoxyethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876203
4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid
CID 63963605
2-[2-(2-methylprop-2-enoxy)ethylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 114469640
2-[[2-(dimethylamino)-2-methylpropyl]amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876215
2-[(4-hydroxy-2-methylbutyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79877633
2-(3-aminopropylamino)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79877730
3-(3-methylsulfanylpropylamino)pyridazine-4-carboxylic acid
CID 80516931
2-(benzylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876068
2-(4-methylpentylamino)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79868797

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 79877167) is 2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid is CSCCCNc1nc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is KINYWPXIBGNZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c1-19-6-2-5-15-9-7(10(17)18)3-4-8(16-9)11(12,13)14/h3-4H,2,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 294.30 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 79877167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).