[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C18H18F2N2O4 — CID 17394543

IUPAC[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)Nc2ccc(F)cc2F)c1C
InChIInChI=1S/C18H18F2N2O4/c1-8-15(10(3)23)9(2)21-16(8)18(25)26-11(4)17(24)22-14-6-5-12(19)7-13(14)20/h5-7,11,21H,1-4H3,(H,22,24)
InChIKeyXLVPATWFFXDYMR-UHFFFAOYSA-N
MW364.35 g/mol
LogP3.30
Rot. Bonds5

About [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 17394543) has the molecular formula C18H18F2N2O4 and a molecular weight of 364.35 g/mol. Its IUPAC name is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID17394543
Molecular FormulaC18H18F2N2O4
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)Nc2ccc(F)cc2F)c1C
InChIInChI=1S/C18H18F2N2O4/c1-8-15(10(3)23)9(2)21-16(8)18(25)26-11(4)17(24)22-14-6-5-12(19)7-13(14)20/h5-7,11,21H,1-4H3,(H,22,24)
InChIKeyXLVPATWFFXDYMR-UHFFFAOYSA-N
XLogP3.30
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate 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

[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597654
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2106084
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2106085
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41104110
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500504
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191606
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 43048492
4-O-ethyl 2-O-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634414
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597437
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46617893
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40671362
4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278474

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 17394543) is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)Nc2ccc(F)cc2F)c1C.
What is the InChIKey of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is XLVPATWFFXDYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O4/c1-8-15(10(3)23)9(2)21-16(8)18(25)26-11(4)17(24)22-14-6-5-12(19)7-13(14)20/h5-7,11,21H,1-4H3,(H,22,24).
What are the key properties of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 364.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 17394543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).