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

C17H16F2N2O4 — CID 51269877

IUPACmethyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)Nc2cc(F)cc(F)c2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C17H16F2N2O4/c1-8-15(17(24)25-3)13(21-16(8)9(2)22)7-14(23)20-12-5-10(18)4-11(19)6-12/h4-6,21H,7H2,1-3H3,(H,20,23)
InChIKeyIUOIRFFLVULYMO-UHFFFAOYSA-N
MW350.32 g/mol
LogP2.77
Rot. Bonds5

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

methyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 51269877) has the molecular formula C17H16F2N2O4 and a molecular weight of 350.32 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID51269877
Molecular FormulaC17H16F2N2O4
Molecular Weight350.32 g/mol
Exact Mass350.11
IUPAC Namemethyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)Nc2cc(F)cc(F)c2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C17H16F2N2O4/c1-8-15(17(24)25-3)13(21-16(8)9(2)22)7-14(23)20-12-5-10(18)4-11(19)6-12/h4-6,21H,7H2,1-3H3,(H,20,23)
InChIKeyIUOIRFFLVULYMO-UHFFFAOYSA-N
XLogP2.77
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 52.77
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-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17476308
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-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55407420
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-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 166434895
methyl 5-acetyl-4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate
CID 51265343
methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55551838
methyl 5-acetyl-2-[2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 51113570
methyl 5-acetyl-2-[2-[3-methoxy-4-(pyridine-3-carbonylamino)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55671110
methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55492124

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 51269877) is methyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)Nc2cc(F)cc(F)c2)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is IUOIRFFLVULYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O4/c1-8-15(17(24)25-3)13(21-16(8)9(2)22)7-14(23)20-12-5-10(18)4-11(19)6-12/h4-6,21H,7H2,1-3H3,(H,20,23).
What are the key properties of methyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 350.32 g/mol, XLogP of 2.77, 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-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 51269877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).