[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-bromopyrazol-1-yl)benzoate

C20H15BrF2N4O4 — CID 47084987

IUPAC[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-bromopyrazol-1-yl)benzoate
SMILESO=C(COC(=O)c1cccc(-n2cc(Br)cn2)c1)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H15BrF2N4O4/c21-13-8-25-27(10-13)15-3-1-2-12(6-15)20(30)31-11-19(29)24-9-18(28)26-14-4-5-16(22)17(23)7-14/h1-8,10H,9,11H2,(H,24,29)(H,26,28)
InChIKeyZAFGXUKVMHXUIY-UHFFFAOYSA-N
MW493.26 g/mol
LogP2.82
Rot. Bonds7

About [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-bromopyrazol-1-yl)benzoate

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-bromopyrazol-1-yl)benzoate (PubChem CID 47084987) has the molecular formula C20H15BrF2N4O4 and a molecular weight of 493.26 g/mol. Its IUPAC name is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-bromopyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-bromopyrazol-1-yl)benzoate
PubChem CID47084987
Molecular FormulaC20H15BrF2N4O4
Molecular Weight493.26 g/mol
Exact Mass492.02
IUPAC Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-bromopyrazol-1-yl)benzoate
SMILESO=C(COC(=O)c1cccc(-n2cc(Br)cn2)c1)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H15BrF2N4O4/c21-13-8-25-27(10-13)15-3-1-2-12(6-15)20(30)31-11-19(29)24-9-18(28)26-14-4-5-16(22)17(23)7-14/h1-8,10H,9,11H2,(H,24,29)(H,26,28)
InChIKeyZAFGXUKVMHXUIY-UHFFFAOYSA-N
XLogP2.82
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.26
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-bromopyrazol-1-yl)benzoate with MolForge

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Related Compounds

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290660
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 18152085
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropoxy)benzoate
CID 8625609
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 34512063
[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-propan-2-ylbenzoate
CID 9019884
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007151
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate
CID 2495357
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 9196545
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644435
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342392
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromobenzoate
CID 2625840

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-bromopyrazol-1-yl)benzoate?
The IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-bromopyrazol-1-yl)benzoate (CID 47084987) is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-bromopyrazol-1-yl)benzoate.
What is the SMILES notation for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-bromopyrazol-1-yl)benzoate?
The canonical SMILES for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-bromopyrazol-1-yl)benzoate is O=C(COC(=O)c1cccc(-n2cc(Br)cn2)c1)NCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-bromopyrazol-1-yl)benzoate?
The InChIKey is ZAFGXUKVMHXUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF2N4O4/c21-13-8-25-27(10-13)15-3-1-2-12(6-15)20(30)31-11-19(29)24-9-18(28)26-14-4-5-16(22)17(23)7-14/h1-8,10H,9,11H2,(H,24,29)(H,26,28).
What are the key properties of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-bromopyrazol-1-yl)benzoate?
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-bromopyrazol-1-yl)benzoate has a molecular weight of 493.26 g/mol, XLogP of 2.82, 7 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] 3-(4-bromopyrazol-1-yl)benzoate is sourced from PubChem (CID 47084987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).