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

C17H17FN2O4 — CID 17481500

IUPACmethyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)Nc2ccc(F)cc2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C17H17FN2O4/c1-9-15(17(23)24-3)13(20-16(9)10(2)21)8-14(22)19-12-6-4-11(18)5-7-12/h4-7,20H,8H2,1-3H3,(H,19,22)
InChIKeyNHFGNDNWKFRQEG-UHFFFAOYSA-N
MW332.33 g/mol
LogP2.63
Rot. Bonds5

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

methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 17481500) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID17481500
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Namemethyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)Nc2ccc(F)cc2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C17H17FN2O4/c1-9-15(17(23)24-3)13(20-16(9)10(2)21)8-14(22)19-12-6-4-11(18)5-7-12/h4-7,20H,8H2,1-3H3,(H,19,22)
InChIKeyNHFGNDNWKFRQEG-UHFFFAOYSA-N
XLogP2.63
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
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methyl 5-acetyl-4-methyl-2-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-1H-pyrrole-3-carboxylate
CID 55407204
methyl 5-acetyl-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 51229788
methyl 5-acetyl-2-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17445737
methyl 5-acetyl-2-[2-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
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methyl 5-acetyl-4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate
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methyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55407420
methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55492124
methyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55615291
methyl 5-acetyl-2-[2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55572675
methyl 5-acetyl-2-[2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 17481500) is methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)Nc2ccc(F)cc2)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is NHFGNDNWKFRQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4/c1-9-15(17(23)24-3)13(20-16(9)10(2)21)8-14(22)19-12-6-4-11(18)5-7-12/h4-7,20H,8H2,1-3H3,(H,19,22).
What are the key properties of methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 332.33 g/mol, XLogP of 2.63, 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-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 17481500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).