ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate

C17H14FN3O4 — CID 139551779

IUPACethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)cn1C
InChIInChI=1S/C17H14FN3O4/c1-3-25-17(24)15(22)14-7-11(9-21(14)2)16(23)20-12-4-5-13(18)10(6-12)8-19/h4-7,9H,3H2,1-2H3,(H,20,23)
InChIKeyLPCLSUBMHORWEV-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.03
Rot. Bonds5

About ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate

ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate (PubChem CID 139551779) has the molecular formula C17H14FN3O4 and a molecular weight of 343.31 g/mol. Its IUPAC name is ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate
PubChem CID139551779
Molecular FormulaC17H14FN3O4
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Nameethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)cn1C
InChIInChI=1S/C17H14FN3O4/c1-3-25-17(24)15(22)14-7-11(9-21(14)2)16(23)20-12-4-5-13(18)10(6-12)8-19/h4-7,9H,3H2,1-2H3,(H,20,23)
InChIKeyLPCLSUBMHORWEV-UHFFFAOYSA-N
XLogP2.03
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide
CID 139551632
N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide
CID 158387175
N-(3-cyano-4-fluorophenyl)-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 126493643
4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide
CID 123773962
N-(3-cyano-4-fluorophenyl)-2,4,6-trimethylbenzamide
CID 62315615
propan-2-yl N-(3-cyano-4-fluorophenyl)carbamate
CID 62316495
N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 144745454
N-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide
CID 146384190
N-(3-cyano-4-fluorophenyl)-4-fluoro-2-methylbenzamide
CID 115745574
N-(3-cyano-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
CID 155177113
2-amino-N-(3-cyano-4-fluorophenyl)-2-methylpropanamide
CID 62315656
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 62316843

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate (CID 139551779) is ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)cn1C.
What is the InChIKey of ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate?
The InChIKey is LPCLSUBMHORWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4/c1-3-25-17(24)15(22)14-7-11(9-21(14)2)16(23)20-12-4-5-13(18)10(6-12)8-19/h4-7,9H,3H2,1-2H3,(H,20,23).
What are the key properties of ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate?
ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate has a molecular weight of 343.31 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate is sourced from PubChem (CID 139551779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).