methyl 5-acetyl-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

C18H19FN2O4 — CID 51229788

IUPACmethyl 5-acetyl-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)Nc2ccc(C)cc2F)[nH]c(C(C)=O)c1C
InChIInChI=1S/C18H19FN2O4/c1-9-5-6-13(12(19)7-9)20-15(23)8-14-16(18(24)25-4)10(2)17(21-14)11(3)22/h5-7,21H,8H2,1-4H3,(H,20,23)
InChIKeyVHVHXNDWGFYDFG-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.94
Rot. Bonds5

About methyl 5-acetyl-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-acetyl-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 51229788) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID51229788
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Namemethyl 5-acetyl-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)Nc2ccc(C)cc2F)[nH]c(C(C)=O)c1C
InChIInChI=1S/C18H19FN2O4/c1-9-5-6-13(12(19)7-9)20-15(23)8-14-16(18(24)25-4)10(2)17(21-14)11(3)22/h5-7,21H,8H2,1-4H3,(H,20,23)
InChIKeyVHVHXNDWGFYDFG-UHFFFAOYSA-N
XLogP2.94
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17481500
methyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 51269877
methyl 5-acetyl-2-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17445737
methyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55407420
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500473
methyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55615291
methyl 5-acetyl-2-[2-(N,4-dimethylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 60621816
methyl 5-acetyl-2-[2-[3-methoxy-4-(pyridine-3-carbonylamino)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55671110
N-(2-fluoro-4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26522941
N-(2-fluoro-4-methylphenyl)propanamide
CID 60628124
methyl 4-[(2-fluoro-4-methylphenyl)carbamoyl]benzoate
CID 26522804
methyl 5-[(2-chloro-4-methylphenyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 30848189

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 51229788) is methyl 5-acetyl-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)Nc2ccc(C)cc2F)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is VHVHXNDWGFYDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-9-5-6-13(12(19)7-9)20-15(23)8-14-16(18(24)25-4)10(2)17(21-14)11(3)22/h5-7,21H,8H2,1-4H3,(H,20,23).
What are the key properties of methyl 5-acetyl-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 346.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 51229788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).