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

C16H15F2N3O3 — CID 153293070

IUPAC5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)c(C)n(C)c1C(=O)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H15F2N3O3/c1-7-12(15(19)23)8(2)21(3)13(7)14(22)16(24)20-9-4-5-10(17)11(18)6-9/h4-6H,1-3H3,(H2,19,23)(H,20,24)
InChIKeyZVZWWLUWVXAPPH-UHFFFAOYSA-N
MW335.31 g/mol
LogP1.84
Rot. Bonds4

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

5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide (PubChem CID 153293070) has the molecular formula C16H15F2N3O3 and a molecular weight of 335.31 g/mol. Its IUPAC name is 5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
PubChem CID153293070
Molecular FormulaC16H15F2N3O3
Molecular Weight335.31 g/mol
Exact Mass335.11
IUPAC Name5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)c(C)n(C)c1C(=O)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H15F2N3O3/c1-7-12(15(19)23)8(2)21(3)13(7)14(22)16(24)20-9-4-5-10(17)11(18)6-9/h4-6H,1-3H3,(H2,19,23)(H,20,24)
InChIKeyZVZWWLUWVXAPPH-UHFFFAOYSA-N
XLogP1.84
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
CID 130421423
4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 130421477
5-[2-[(1-carbamoylcyclopentyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449776
5-[2-(tert-butylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-4-methoxy-1,2-dimethylpyrrole-3-carboxamide
CID 146476276
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-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide
CID 175344297
N-(4-fluoro-3-methylphenyl)-5-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450113
3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate
CID 146512569
(2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid
CID 146450034
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclopentyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 146534973
ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate
CID 146476362

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide?
The IUPAC name of 5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide (CID 153293070) is 5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide?
The canonical SMILES for 5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide is Cc1c(C(N)=O)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]-1,2,4-trimethylpyrrole-3-carboxamide?
The InChIKey is ZVZWWLUWVXAPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O3/c1-7-12(15(19)23)8(2)21(3)13(7)14(22)16(24)20-9-4-5-10(17)11(18)6-9/h4-6H,1-3H3,(H2,19,23)(H,20,24).
What are the key properties of 5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide?
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide has a molecular weight of 335.31 g/mol, XLogP of 1.84, 4 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]-1,2,4-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 153293070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).