[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

C23H18F2N4O3 — CID 46508714

IUPAC[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1cccnc1Nc1ccccc1F)c1ccccc1F
InChIInChI=1S/C23H18F2N4O3/c24-17-8-1-3-10-19(17)28-22-16(7-5-13-27-22)23(31)32-15-21(30)29(14-6-12-26)20-11-4-2-9-18(20)25/h1-5,7-11,13H,6,14-15H2,(H,27,28)
InChIKeyUJDCOHAMVPUVGI-UHFFFAOYSA-N
MW436.42 g/mol
LogP4.21
Rot. Bonds8

About [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (PubChem CID 46508714) has the molecular formula C23H18F2N4O3 and a molecular weight of 436.42 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
PubChem CID46508714
Molecular FormulaC23H18F2N4O3
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1cccnc1Nc1ccccc1F)c1ccccc1F
InChIInChI=1S/C23H18F2N4O3/c24-17-8-1-3-10-19(17)28-22-16(7-5-13-27-22)23(31)32-15-21(30)29(14-6-12-26)20-11-4-2-9-18(20)25/h1-5,7-11,13H,6,14-15H2,(H,27,28)
InChIKeyUJDCOHAMVPUVGI-UHFFFAOYSA-N
XLogP4.21
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

phenacyl 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 41030181
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate
CID 8018359
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate
CID 4785082
[2-(cyclopropylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 2546779
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate
CID 35699920
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 42966211
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 35697230
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097193
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 35617640
N-(2-cyanoethyl)-2-[4-(4-fluorobenzoyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 35721181
3-bromo-N-(2-cyanoethyl)-N-(2-fluorophenyl)pyridine-2-carboxamide
CID 107518153
[2-(2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyanilino)pyridine-3-carboxylate
CID 42967528

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (CID 46508714) is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is N#CCCN(C(=O)COC(=O)c1cccnc1Nc1ccccc1F)c1ccccc1F.
What is the InChIKey of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The InChIKey is UJDCOHAMVPUVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O3/c24-17-8-1-3-10-19(17)28-22-16(7-5-13-27-22)23(31)32-15-21(30)29(14-6-12-26)20-11-4-2-9-18(20)25/h1-5,7-11,13H,6,14-15H2,(H,27,28).
What are the key properties of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate has a molecular weight of 436.42 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is sourced from PubChem (CID 46508714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).