[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate

C15H12F2N4O4 — CID 9196545

IUPAC[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C15H12F2N4O4/c16-10-2-1-9(5-11(10)17)21-13(22)7-20-14(23)8-25-15(24)12-6-18-3-4-19-12/h1-6H,7-8H2,(H,20,23)(H,21,22)
InChIKeyKOHVHABISXXAAZ-UHFFFAOYSA-N
MW350.28 g/mol
LogP0.67
Rot. Bonds6

About [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 9196545) has the molecular formula C15H12F2N4O4 and a molecular weight of 350.28 g/mol. Its IUPAC name is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID9196545
Molecular FormulaC15H12F2N4O4
Molecular Weight350.28 g/mol
Exact Mass350.08
IUPAC Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C15H12F2N4O4/c16-10-2-1-9(5-11(10)17)21-13(22)7-20-14(23)8-25-15(24)12-6-18-3-4-19-12/h1-6H,7-8H2,(H,20,23)(H,21,22)
InChIKeyKOHVHABISXXAAZ-UHFFFAOYSA-N
XLogP0.67
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 7985770
[2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 2433474
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 7702201
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 9196541
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290660
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 9196552
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346635
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342392
[2-(4-carbamoylanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 2119071
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007151
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 9019884
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 9229414

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate (CID 9196545) is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate is O=C(COC(=O)c1cnccn1)NCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is KOHVHABISXXAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O4/c16-10-2-1-9(5-11(10)17)21-13(22)7-20-14(23)8-25-15(24)12-6-18-3-4-19-12/h1-6H,7-8H2,(H,20,23)(H,21,22).
What are the key properties of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate?
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 350.28 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 9196545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).