[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] pyrazine-2-carboxylate

C16H13FN4O3 — CID 2640712

IUPAC[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1cnccn1)c1ccc(F)cc1
InChIInChI=1S/C16H13FN4O3/c17-12-2-4-13(5-3-12)21(9-1-6-18)15(22)11-24-16(23)14-10-19-7-8-20-14/h2-5,7-8,10H,1,9,11H2
InChIKeyFXIRTGLHHYECAB-UHFFFAOYSA-N
MW328.30 g/mol
LogP1.72
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] pyrazine-2-carboxylate

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 2640712) has the molecular formula C16H13FN4O3 and a molecular weight of 328.30 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID2640712
Molecular FormulaC16H13FN4O3
Molecular Weight328.30 g/mol
Exact Mass328.10
IUPAC Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1cnccn1)c1ccc(F)cc1
InChIInChI=1S/C16H13FN4O3/c17-12-2-4-13(5-3-12)21(9-1-6-18)15(22)11-24-16(23)14-10-19-7-8-20-14/h2-5,7-8,10H,1,9,11H2
InChIKeyFXIRTGLHHYECAB-UHFFFAOYSA-N
XLogP1.72
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985763
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824295
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519316
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413645
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 16524094
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 2640604
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 16503076
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7284172
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 16514793
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 16535913
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7995434

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] pyrazine-2-carboxylate (CID 2640712) is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] pyrazine-2-carboxylate is N#CCCN(C(=O)COC(=O)c1cnccn1)c1ccc(F)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is FXIRTGLHHYECAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O3/c17-12-2-4-13(5-3-12)21(9-1-6-18)15(22)11-24-16(23)14-10-19-7-8-20-14/h2-5,7-8,10H,1,9,11H2.
What are the key properties of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] pyrazine-2-carboxylate?
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 328.30 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 2640712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).