6-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carboxylic acid

C8H8F3N3O2S — CID 106429575

IUPAC6-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(NCCSC(F)(F)F)n1
InChIInChI=1S/C8H8F3N3O2S/c9-8(10,11)17-2-1-13-6-4-12-3-5(14-6)7(15)16/h3-4H,1-2H2,(H,13,14)(H,15,16)
InChIKeyHHKSJGMVUFJHRA-UHFFFAOYSA-N
MW267.23 g/mol
LogP1.84
Rot. Bonds5

About 6-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carboxylic acid

6-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carboxylic acid (PubChem CID 106429575) has the molecular formula C8H8F3N3O2S and a molecular weight of 267.23 g/mol. Its IUPAC name is 6-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carboxylic acid
PubChem CID106429575
Molecular FormulaC8H8F3N3O2S
Molecular Weight267.23 g/mol
Exact Mass267.03
IUPAC Name6-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(NCCSC(F)(F)F)n1
InChIInChI=1S/C8H8F3N3O2S/c9-8(10,11)17-2-1-13-6-4-12-3-5(14-6)7(15)16/h3-4H,1-2H2,(H,13,14)(H,15,16)
InChIKeyHHKSJGMVUFJHRA-UHFFFAOYSA-N
XLogP1.84
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-N-methyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazine-2,6-diamine
CID 106433932
6-(3-hydroxybutylamino)pyrazine-2-carboxylic acid
CID 66450555
6-(pent-3-ynylamino)pyrazine-2-carboxylic acid
CID 116644352
6-(3-pyrrolidin-1-ylpropylamino)pyrazine-2-carboxylic acid
CID 66452088
6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyrazine-2-carboxylic acid
CID 113410686
6-[2-(ethylsulfamoyl)ethylamino]pyrazine-2-carboxylic acid
CID 106339900
6-[2-(2-methylprop-2-enoxy)ethylamino]pyrazine-2-carboxylic acid
CID 114468104
6-[[2-(dimethylamino)-2-oxoethyl]amino]pyrazine-2-carboxylic acid
CID 66456798
6-[[4-(cyclopropylamino)-4-oxobutyl]amino]pyrazine-2-carboxylic acid
CID 79400956
6-(2-methylimidazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazin-2-amine
CID 91651045
6-(propylamino)-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide
CID 114035608
5-fluoro-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-3-carboxylic acid
CID 114187784

Frequently Asked Questions

What is the IUPAC name of 6-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carboxylic acid (CID 106429575) is 6-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carboxylic acid is O=C(O)c1cncc(NCCSC(F)(F)F)n1.
What is the InChIKey of 6-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carboxylic acid?
The InChIKey is HHKSJGMVUFJHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O2S/c9-8(10,11)17-2-1-13-6-4-12-3-5(14-6)7(15)16/h3-4H,1-2H2,(H,13,14)(H,15,16).
What are the key properties of 6-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carboxylic acid?
6-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carboxylic acid has a molecular weight of 267.23 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 106429575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).