N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide

C17H16F2N2O3 — CID 130421423

IUPACN-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
SMILESCC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n(C)c1C
InChIInChI=1S/C17H16F2N2O3/c1-8-14(16(23)10(3)22)9(2)21(4)15(8)17(24)20-11-5-6-12(18)13(19)7-11/h5-7H,1-4H3,(H,20,24)
InChIKeyZIXZOTCWKPKUFN-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.94
Rot. Bonds4

About N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide

N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide (PubChem CID 130421423) has the molecular formula C17H16F2N2O3 and a molecular weight of 334.32 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
PubChem CID130421423
Molecular FormulaC17H16F2N2O3
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC NameN-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
SMILESCC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n(C)c1C
InChIInChI=1S/C17H16F2N2O3/c1-8-14(16(23)10(3)22)9(2)21(4)15(8)17(24)20-11-5-6-12(18)13(19)7-11/h5-7H,1-4H3,(H,20,24)
InChIKeyZIXZOTCWKPKUFN-UHFFFAOYSA-N
XLogP2.94
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450352
4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 130421477
3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate
CID 146512569
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 153293070
2-[5-[(3,4-difluorophenyl)carbamoyl]-2,4-dimethyl-1-prop-2-ynylpyrrol-3-yl]-2-oxoacetic acid
CID 146512538
5-[2-(tert-butylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-4-methoxy-1,2-dimethylpyrrole-3-carboxamide
CID 146476276
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(prop-2-ynylsulfamoyl)pyrrole-2-carboxamide
CID 130421398
4-acetyl-N-(3,4-difluorophenyl)-3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxamide
CID 146512539
4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 139408918
N-(4-fluoro-3-methylphenyl)-4-[2-[[(2R)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 163953287
N-(3,4-difluorophenyl)-4-[2-[[1-[2-[2-[3-[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-2,2-bis[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 167358918
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

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide (CID 130421423) is N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide is CC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n(C)c1C.
What is the InChIKey of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide?
The InChIKey is ZIXZOTCWKPKUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3/c1-8-14(16(23)10(3)22)9(2)21(4)15(8)17(24)20-11-5-6-12(18)13(19)7-11/h5-7H,1-4H3,(H,20,24).
What are the key properties of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide has a molecular weight of 334.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide is sourced from PubChem (CID 130421423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).