5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide

C22H17F4N3O3 — CID 146450352

IUPAC5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(F)c2)c(C)n(C)c1C(=O)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H17F4N3O3/c1-10-18(21(31)27-12-4-6-14(23)16(25)8-12)11(2)29(3)19(10)20(30)22(32)28-13-5-7-15(24)17(26)9-13/h4-9H,1-3H3,(H,27,31)(H,28,32)
InChIKeyJOWRNEYXPSWQRU-UHFFFAOYSA-N
MW447.39 g/mol
LogP4.27
Rot. Bonds5

About 5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide

5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide (PubChem CID 146450352) has the molecular formula C22H17F4N3O3 and a molecular weight of 447.39 g/mol. Its IUPAC name is 5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
PubChem CID146450352
Molecular FormulaC22H17F4N3O3
Molecular Weight447.39 g/mol
Exact Mass447.12
IUPAC Name5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(F)c2)c(C)n(C)c1C(=O)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H17F4N3O3/c1-10-18(21(31)27-12-4-6-14(23)16(25)8-12)11(2)29(3)19(10)20(30)22(32)28-13-5-7-15(24)17(26)9-13/h4-9H,1-3H3,(H,27,31)(H,28,32)
InChIKeyJOWRNEYXPSWQRU-UHFFFAOYSA-N
XLogP4.27
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 153293070
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
CID 130421423
N-(4-fluoro-3-methylphenyl)-5-[2-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450309
N-(4-fluoro-3-methylphenyl)-5-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450113
N-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide
CID 175344297
5-[2-(tert-butylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-4-methoxy-1,2-dimethylpyrrole-3-carboxamide
CID 146476276
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclopentyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 146534973
(2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid
CID 146450034
5-[2-(2-adamantylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449826
N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 159490142
N-(4-fluoro-3-methylphenyl)-5-[2-[(4-hydroxycyclohexyl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450166
N-(4-fluoro-3-methylphenyl)-5-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450067

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide?
The IUPAC name of 5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide (CID 146450352) is 5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide?
The canonical SMILES for 5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(F)c(F)c2)c(C)n(C)c1C(=O)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide?
The InChIKey is JOWRNEYXPSWQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3O3/c1-10-18(21(31)27-12-4-6-14(23)16(25)8-12)11(2)29(3)19(10)20(30)22(32)28-13-5-7-15(24)17(26)9-13/h4-9H,1-3H3,(H,27,31)(H,28,32).
What are the key properties of 5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide?
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide has a molecular weight of 447.39 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 146450352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).