N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide

C17H14FN3O3 — CID 139551627

IUPACN-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(C#N)c2)c(C)n(C)c1C(=O)C=O
InChIInChI=1S/C17H14FN3O3/c1-9-15(10(2)21(3)16(9)14(23)8-22)17(24)20-12-4-5-13(18)11(6-12)7-19/h4-6,8H,1-3H3,(H,20,24)
InChIKeyHVNPPEGHKBEIBN-UHFFFAOYSA-N
MW327.32 g/mol
LogP2.29
Rot. Bonds4

About N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide

N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide (PubChem CID 139551627) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide
PubChem CID139551627
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC NameN-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(C#N)c2)c(C)n(C)c1C(=O)C=O
InChIInChI=1S/C17H14FN3O3/c1-9-15(10(2)21(3)16(9)14(23)8-22)17(24)20-12-4-5-13(18)11(6-12)7-19/h4-6,8H,1-3H3,(H,20,24)
InChIKeyHVNPPEGHKBEIBN-UHFFFAOYSA-N
XLogP2.29
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide
CID 134268466
N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]acetyl]pyrrole-3-carboxamide
CID 139551657
N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-[(3-methyloxolan-3-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 139533650
4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 139408918
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 62316843
N-(3-cyano-4-fluorophenyl)-4-fluoro-1,2-dimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide
CID 175344283
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide
CID 155177230
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 172760744
N-(3-cyano-4-fluorophenyl)-2,4,6-trimethylbenzamide
CID 62315615
N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide
CID 139533682
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 155705745
N-(3-cyano-4-fluorophenyl)-4-[2-[[(3S)-5-hydroxypent-1-yn-3-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 155204565

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide (CID 139551627) is N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(F)c(C#N)c2)c(C)n(C)c1C(=O)C=O.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide?
The InChIKey is HVNPPEGHKBEIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c1-9-15(10(2)21(3)16(9)14(23)8-22)17(24)20-12-4-5-13(18)11(6-12)7-19/h4-6,8H,1-3H3,(H,20,24).
What are the key properties of N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide?
N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide has a molecular weight of 327.32 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide is sourced from PubChem (CID 139551627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).