[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

C17H13BrFN3O3 — CID 35697230

IUPAC[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1cncc(Br)c1)c1ccccc1F
InChIInChI=1S/C17H13BrFN3O3/c18-13-8-12(9-21-10-13)17(24)25-11-16(23)22(7-3-6-20)15-5-2-1-4-14(15)19/h1-2,4-5,8-10H,3,7,11H2
InChIKeyKIMHAKOSGXCGCM-UHFFFAOYSA-N
MW406.21 g/mol
LogP3.09
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 35697230) has the molecular formula C17H13BrFN3O3 and a molecular weight of 406.21 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID35697230
Molecular FormulaC17H13BrFN3O3
Molecular Weight406.21 g/mol
Exact Mass405.01
IUPAC Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1cncc(Br)c1)c1ccccc1F
InChIInChI=1S/C17H13BrFN3O3/c18-13-8-12(9-21-10-13)17(24)25-11-16(23)22(7-3-6-20)15-5-2-1-4-14(15)19/h1-2,4-5,8-10H,3,7,11H2
InChIKeyKIMHAKOSGXCGCM-UHFFFAOYSA-N
XLogP3.09
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.21
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate
CID 8018359
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate
CID 35699920
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 35617640
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 42966211
2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 7809639
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 46508714
N-(2-cyanoethyl)-2-[4-(4-fluorobenzoyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 35721181
2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 8621209
phenacyl 5-bromopyridine-3-carboxylate
CID 2586792
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413645
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792166
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 35698438

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 35697230) is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is N#CCCN(C(=O)COC(=O)c1cncc(Br)c1)c1ccccc1F.
What is the InChIKey of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is KIMHAKOSGXCGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O3/c18-13-8-12(9-21-10-13)17(24)25-11-16(23)22(7-3-6-20)15-5-2-1-4-14(15)19/h1-2,4-5,8-10H,3,7,11H2.
What are the key properties of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 406.21 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 35697230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).