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

C13H15F2N3O4S — CID 9490905

IUPAC[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCN(C)C(=O)CNC(=O)COC(=O)c1cccnc1SC(F)F
InChIInChI=1S/C13H15F2N3O4S/c1-18(2)10(20)6-17-9(19)7-22-12(21)8-4-3-5-16-11(8)23-13(14)15/h3-5,13H,6-7H2,1-2H3,(H,17,19)
InChIKeyVPGNEZJBPVILHS-UHFFFAOYSA-N
MW347.34 g/mol
LogP0.76
Rot. Bonds7

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

[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (PubChem CID 9490905) has the molecular formula C13H15F2N3O4S and a molecular weight of 347.34 g/mol. Its IUPAC name is [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
PubChem CID9490905
Molecular FormulaC13H15F2N3O4S
Molecular Weight347.34 g/mol
Exact Mass347.08
IUPAC Name[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCN(C)C(=O)CNC(=O)COC(=O)c1cccnc1SC(F)F
InChIInChI=1S/C13H15F2N3O4S/c1-18(2)10(20)6-17-9(19)7-22-12(21)8-4-3-5-16-11(8)23-13(14)15/h3-5,13H,6-7H2,1-2H3,(H,17,19)
InChIKeyVPGNEZJBPVILHS-UHFFFAOYSA-N
XLogP0.76
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 9490899
[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-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9344004
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 9490894
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377587
propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55475285
3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55381287
[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-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (CID 9490905) is [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is CN(C)C(=O)CNC(=O)COC(=O)c1cccnc1SC(F)F.
What is the InChIKey of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is VPGNEZJBPVILHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O4S/c1-18(2)10(20)6-17-9(19)7-22-12(21)8-4-3-5-16-11(8)23-13(14)15/h3-5,13H,6-7H2,1-2H3,(H,17,19).
What are the key properties of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 347.34 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 9490905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).