[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C26H24FN3O4 — CID 4844081

IUPAC[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C26H24FN3O4/c1-17-15-23(18(2)30(17)14-12-19-3-7-21(27)8-4-19)24(31)16-34-26(33)20-5-9-22(10-6-20)29-25(32)11-13-28/h3-10,15H,11-12,14,16H2,1-2H3,(H,29,32)
InChIKeyKLOCQVYXSABASB-UHFFFAOYSA-N
MW461.49 g/mol
LogP4.38
Rot. Bonds9

About [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 4844081) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID4844081
Molecular FormulaC26H24FN3O4
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C26H24FN3O4/c1-17-15-23(18(2)30(17)14-12-19-3-7-21(27)8-4-19)24(31)16-34-26(33)20-5-9-22(10-6-20)29-25(32)11-13-28/h3-10,15H,11-12,14,16H2,1-2H3,(H,29,32)
InChIKeyKLOCQVYXSABASB-UHFFFAOYSA-N
XLogP4.38
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 4844081) is [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1CCc1ccc(F)cc1.
What is the InChIKey of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is KLOCQVYXSABASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4/c1-17-15-23(18(2)30(17)14-12-19-3-7-21(27)8-4-19)24(31)16-34-26(33)20-5-9-22(10-6-20)29-25(32)11-13-28/h3-10,15H,11-12,14,16H2,1-2H3,(H,29,32).
What are the key properties of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 461.49 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 4844081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).