3-fluoro-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid

C12H17FN2O2S — CID 105382713

IUPAC3-fluoro-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid
SMILESCSCCC(C)N(C)c1nccc(C(=O)O)c1F
InChIInChI=1S/C12H17FN2O2S/c1-8(5-7-18-3)15(2)11-10(13)9(12(16)17)4-6-14-11/h4,6,8H,5,7H2,1-3H3,(H,16,17)
InChIKeyVTSPJENDOXOXFU-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.50
Rot. Bonds6

About 3-fluoro-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid

3-fluoro-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid (PubChem CID 105382713) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-fluoro-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid
PubChem CID105382713
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name3-fluoro-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid
SMILESCSCCC(C)N(C)c1nccc(C(=O)O)c1F
InChIInChI=1S/C12H17FN2O2S/c1-8(5-7-18-3)15(2)11-10(13)9(12(16)17)4-6-14-11/h4,6,8H,5,7H2,1-3H3,(H,16,17)
InChIKeyVTSPJENDOXOXFU-UHFFFAOYSA-N
XLogP2.50
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-2-(4-methylsulfanylbutan-2-ylamino)pyridine-4-carboxylic acid
CID 105382664
2-[1-(4-chlorophenyl)ethyl-methylamino]-3-fluoropyridine-4-carboxylic acid
CID 105382292
4-[(cyclopropylamino)methyl]-3-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)pyridin-2-amine
CID 105390479
3-chloro-N'-hydroxy-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboximidamide
CID 136739556
3-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-4-(propylaminomethyl)pyridin-2-amine
CID 105390476
2-[1-(2-chlorophenyl)ethyl-methylamino]-3-fluoropyridine-4-carboxylic acid
CID 105382293
3-fluoro-2-[2-hydroxyethyl(methyl)amino]pyridine-4-carboxylic acid
CID 105381967
(1R)-1-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]-3-pyridinyl]ethanol
CID 114056244
2-(dibutylamino)-3-fluoropyridine-4-carboxylic acid
CID 105381871
3-fluoro-2-[(4-fluorophenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 105382002
3-fluoro-2-[2-methoxyethyl(propan-2-yl)amino]pyridine-4-carboxylic acid
CID 105382575
3-fluoro-2-propylsulfanylpyridine-4-carboxylic acid
CID 105382776

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid?
The IUPAC name of 3-fluoro-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid (CID 105382713) is 3-fluoro-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-fluoro-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-fluoro-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid is CSCCC(C)N(C)c1nccc(C(=O)O)c1F.
What is the InChIKey of 3-fluoro-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid?
The InChIKey is VTSPJENDOXOXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-8(5-7-18-3)15(2)11-10(13)9(12(16)17)4-6-14-11/h4,6,8H,5,7H2,1-3H3,(H,16,17).
What are the key properties of 3-fluoro-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid?
3-fluoro-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 105382713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).