N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide

C17H15FN4O3 — CID 139551632

IUPACN-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide
SMILESCCNC(=O)C(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)cn1C
InChIInChI=1S/C17H15FN4O3/c1-3-20-17(25)15(23)14-7-11(9-22(14)2)16(24)21-12-4-5-13(18)10(6-12)8-19/h4-7,9H,3H2,1-2H3,(H,20,25)(H,21,24)
InChIKeyMWSJTKYDOXFBCT-UHFFFAOYSA-N
MW342.33 g/mol
LogP1.61
Rot. Bonds5

About N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide

N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide (PubChem CID 139551632) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide
PubChem CID139551632
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC NameN-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide
SMILESCCNC(=O)C(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)cn1C
InChIInChI=1S/C17H15FN4O3/c1-3-20-17(25)15(23)14-7-11(9-22(14)2)16(24)21-12-4-5-13(18)10(6-12)8-19/h4-7,9H,3H2,1-2H3,(H,20,25)(H,21,24)
InChIKeyMWSJTKYDOXFBCT-UHFFFAOYSA-N
XLogP1.61
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate
CID 139551779
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)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
CID 155177113
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)-1-methyl-4-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]pyrrole-2-carboxamide
CID 154685550
N-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide
CID 146384190
N-(3-cyano-4-fluorophenyl)-2,4,6-trimethylbenzamide
CID 62315615
N-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-carboxamide
CID 153419420
N-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide
CID 147955389
N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 144745454
3-bromo-N-(3-cyano-4-fluorophenyl)-4-fluorobenzamide
CID 103707295

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide (CID 139551632) is N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide is CCNC(=O)C(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)cn1C.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide?
The InChIKey is MWSJTKYDOXFBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3/c1-3-20-17(25)15(23)14-7-11(9-22(14)2)16(24)21-12-4-5-13(18)10(6-12)8-19/h4-7,9H,3H2,1-2H3,(H,20,25)(H,21,24).
What are the key properties of N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide?
N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide has a molecular weight of 342.33 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 139551632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).