[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

C19H13ClFN3O4 — CID 8782458

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H13ClFN3O4/c1-11-17(13(9-22)18(28-11)24-6-2-3-7-24)19(26)27-10-16(25)23-12-4-5-15(21)14(20)8-12/h2-8H,10H2,1H3,(H,23,25)
InChIKeyJWJSWEVOZJPCMI-UHFFFAOYSA-N
MW401.78 g/mol
LogP3.84
Rot. Bonds5

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 8782458) has the molecular formula C19H13ClFN3O4 and a molecular weight of 401.78 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID8782458
Molecular FormulaC19H13ClFN3O4
Molecular Weight401.78 g/mol
Exact Mass401.06
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H13ClFN3O4/c1-11-17(13(9-22)18(28-11)24-6-2-3-7-24)19(26)27-10-16(25)23-12-4-5-15(21)14(20)8-12/h2-8H,10H2,1H3,(H,23,25)
InChIKeyJWJSWEVOZJPCMI-UHFFFAOYSA-N
XLogP3.84
TPSA97.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.78
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

Analyze [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 8782458) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is JWJSWEVOZJPCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O4/c1-11-17(13(9-22)18(28-11)24-6-2-3-7-24)19(26)27-10-16(25)23-12-4-5-15(21)14(20)8-12/h2-8H,10H2,1H3,(H,23,25).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 401.78 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 8782458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).