[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

C11H11F2N3O4S — CID 9490899

IUPAC[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESNC(=O)CNC(=O)COC(=O)c1cccnc1SC(F)F
InChIInChI=1S/C11H11F2N3O4S/c12-11(13)21-9-6(2-1-3-15-9)10(19)20-5-8(18)16-4-7(14)17/h1-3,11H,4-5H2,(H2,14,17)(H,16,18)
InChIKeyJWZJWTWCWKRYIZ-UHFFFAOYSA-N
MW319.29 g/mol
LogP0.15
Rot. Bonds7

About [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (PubChem CID 9490899) has the molecular formula C11H11F2N3O4S and a molecular weight of 319.29 g/mol. Its IUPAC name is [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
PubChem CID9490899
Molecular FormulaC11H11F2N3O4S
Molecular Weight319.29 g/mol
Exact Mass319.04
IUPAC Name[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESNC(=O)CNC(=O)COC(=O)c1cccnc1SC(F)F
InChIInChI=1S/C11H11F2N3O4S/c12-11(13)21-9-6(2-1-3-15-9)10(19)20-5-8(18)16-4-7(14)17/h1-3,11H,4-5H2,(H2,14,17)(H,16,18)
InChIKeyJWZJWTWCWKRYIZ-UHFFFAOYSA-N
XLogP0.15
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 9490905
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377637
(2-oxo-2-propan-2-yloxyethyl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55479792
[2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 18195043
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55476354
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 11926362
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 9490894
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9344004
3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55381287
propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55475285
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841258
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377529

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (CID 9490899) is [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is NC(=O)CNC(=O)COC(=O)c1cccnc1SC(F)F.
What is the InChIKey of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is JWZJWTWCWKRYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O4S/c12-11(13)21-9-6(2-1-3-15-9)10(19)20-5-8(18)16-4-7(14)17/h1-3,11H,4-5H2,(H2,14,17)(H,16,18).
What are the key properties of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 319.29 g/mol, XLogP of 0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 9490899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).