ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carboxylate

C11H14F3N3O2S — CID 106432611

IUPACethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(NCCSC(F)(F)F)ncc1N
InChIInChI=1S/C11H14F3N3O2S/c1-2-19-10(18)7-5-9(17-6-8(7)15)16-3-4-20-11(12,13)14/h5-6H,2-4,15H2,1H3,(H,16,17)
InChIKeyAELKOXFQHHNUCH-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.51
Rot. Bonds6

About ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carboxylate

ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carboxylate (PubChem CID 106432611) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carboxylate
PubChem CID106432611
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Nameethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(NCCSC(F)(F)F)ncc1N
InChIInChI=1S/C11H14F3N3O2S/c1-2-19-10(18)7-5-9(17-6-8(7)15)16-3-4-20-11(12,13)14/h5-6H,2-4,15H2,1H3,(H,16,17)
InChIKeyAELKOXFQHHNUCH-UHFFFAOYSA-N
XLogP2.51
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]pyridine-2,4-diamine
CID 106426462
ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate
CID 106432642
ethyl 5-amino-2-(2-ethoxypropylamino)pyridine-4-carboxylate
CID 114090593
4-amino-6-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboxamide
CID 114188312
methyl 5-amino-2-(5-methoxypentylamino)pyridine-4-carboxylate
CID 114131931
methyl 5-amino-2-[2-(ethylsulfamoyl)ethylamino]pyridine-4-carboxylate
CID 106341953
ethyl 5-amino-2-(morpholin-4-ylamino)pyridine-4-carboxylate
CID 114090508
ethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate
CID 79040244
ethyl 5-amino-2-[(3-methyloxolan-3-yl)amino]pyridine-4-carboxylate
CID 114090606
methyl 5-amino-2-(3-cyclopentylpropylamino)pyridine-4-carboxylate
CID 106014285
1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone
CID 114187363
methyl 5-amino-2-[3-[methyl(propan-2-yl)amino]propylamino]pyridine-4-carboxylate
CID 106039508

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carboxylate?
The IUPAC name of ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carboxylate (CID 106432611) is ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carboxylate?
The canonical SMILES for ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carboxylate is CCOC(=O)c1cc(NCCSC(F)(F)F)ncc1N.
What is the InChIKey of ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carboxylate?
The InChIKey is AELKOXFQHHNUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-2-19-10(18)7-5-9(17-6-8(7)15)16-3-4-20-11(12,13)14/h5-6H,2-4,15H2,1H3,(H,16,17).
What are the key properties of ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carboxylate?
ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carboxylate has a molecular weight of 309.31 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carboxylate is sourced from PubChem (CID 106432611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).