2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid

C12H15F3N2O3S — CID 106162770

IUPAC2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCSC(CO)C(C)Nc1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C12H15F3N2O3S/c1-6(8(5-18)21-2)16-10-7(11(19)20)3-4-9(17-10)12(13,14)15/h3-4,6,8,18H,5H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyVDGIRVYKJNQPLC-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.32
Rot. Bonds6

About 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 106162770) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID106162770
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCSC(CO)C(C)Nc1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C12H15F3N2O3S/c1-6(8(5-18)21-2)16-10-7(11(19)20)3-4-9(17-10)12(13,14)15/h3-4,6,8,18H,5H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyVDGIRVYKJNQPLC-UHFFFAOYSA-N
XLogP2.32
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methylpentan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79877094
6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid
CID 106161963
3-fluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid
CID 106161995
2-[(4-hydroxy-2-methylbutyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79877633
2-(heptan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876213
2-[4-(dimethylamino)butan-2-ylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876210
2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 106162159
2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 106162711
2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79877167
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid
CID 114152085
2-[(3-hydroxy-2-methylpropyl)amino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79869147
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106161932

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 106162770) is 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid is CSC(CO)C(C)Nc1nc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is VDGIRVYKJNQPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-6(8(5-18)21-2)16-10-7(11(19)20)3-4-9(17-10)12(13,14)15/h3-4,6,8,18H,5H2,1-2H3,(H,16,17)(H,19,20).
What are the key properties of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 324.32 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 106162770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).