methyl 2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-hydroxypropanoate

C19H23FN2O4 — CID 160686469

IUPACmethyl 2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-hydroxypropanoate
SMILESCOC(=O)C(C)(O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)n(C)c1C
InChIInChI=1S/C19H23FN2O4/c1-10-9-13(7-8-14(10)20)21-17(23)16-11(2)15(12(3)22(16)5)19(4,25)18(24)26-6/h7-9,25H,1-6H3,(H,21,23)
InChIKeyZGXDMACQJWYDHK-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.72
Rot. Bonds4

About methyl 2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-hydroxypropanoate

methyl 2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-hydroxypropanoate (PubChem CID 160686469) has the molecular formula C19H23FN2O4 and a molecular weight of 362.40 g/mol. Its IUPAC name is methyl 2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-hydroxypropanoate
PubChem CID160686469
Molecular FormulaC19H23FN2O4
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Namemethyl 2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-hydroxypropanoate
SMILESCOC(=O)C(C)(O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)n(C)c1C
InChIInChI=1S/C19H23FN2O4/c1-10-9-13(7-8-14(10)20)21-17(23)16-11(2)15(12(3)22(16)5)19(4,25)18(24)26-6/h7-9,25H,1-6H3,(H,21,23)
InChIKeyZGXDMACQJWYDHK-UHFFFAOYSA-N
XLogP2.72
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluoro-3-methylphenyl)-1,3,5-trimethyl-4-[4-methyl-4-(1-methylpyrazol-4-yl)-2-oxopentanoyl]pyrrole-2-carboxamide
CID 159632092
N-(4-fluoro-3-methylphenyl)-4-[2-[[(2R)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 163953287
ethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate
CID 156847739
5-[2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449926
[(2S)-2-ethynyl-5-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-methyl-4,5-dioxopentyl] (2S)-2-amino-3-methylbutanoate
CID 157322339
4-[4-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-4-methyl-2-oxohex-5-ynoyl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 163759682
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
CID 130421423
N-(4-fluoro-3-methylphenyl)-2,2-dimethylpropanamide
CID 63235993
5-[2-(2-adamantylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449826
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-(4-fluoro-3-methylphenyl)-5-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450113
[2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate
CID 155177309

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-hydroxypropanoate?
The IUPAC name of methyl 2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-hydroxypropanoate (CID 160686469) is methyl 2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-hydroxypropanoate is COC(=O)C(C)(O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)n(C)c1C.
What is the InChIKey of methyl 2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-hydroxypropanoate?
The InChIKey is ZGXDMACQJWYDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4/c1-10-9-13(7-8-14(10)20)21-17(23)16-11(2)15(12(3)22(16)5)19(4,25)18(24)26-6/h7-9,25H,1-6H3,(H,21,23).
What are the key properties of methyl 2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-hydroxypropanoate?
methyl 2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-hydroxypropanoate has a molecular weight of 362.40 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-hydroxypropanoate is sourced from PubChem (CID 160686469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).