ethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate

C17H18BrFN2O3 — CID 156847739

IUPACethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Br)c(C(=O)Nc2ccc(F)c(C)c2)n(C)c1C
InChIInChI=1S/C17H18BrFN2O3/c1-5-24-17(23)13-10(3)21(4)15(14(13)18)16(22)20-11-6-7-12(19)9(2)8-11/h6-8H,5H2,1-4H3,(H,20,22)
InChIKeyAKQANIMWNQZRKS-UHFFFAOYSA-N
MW397.24 g/mol
LogP3.97
Rot. Bonds4

About ethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate

ethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate (PubChem CID 156847739) has the molecular formula C17H18BrFN2O3 and a molecular weight of 397.24 g/mol. Its IUPAC name is ethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate
PubChem CID156847739
Molecular FormulaC17H18BrFN2O3
Molecular Weight397.24 g/mol
Exact Mass396.05
IUPAC Nameethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Br)c(C(=O)Nc2ccc(F)c(C)c2)n(C)c1C
InChIInChI=1S/C17H18BrFN2O3/c1-5-24-17(23)13-10(3)21(4)15(14(13)18)16(22)20-11-6-7-12(19)9(2)8-11/h6-8H,5H2,1-4H3,(H,20,22)
InChIKeyAKQANIMWNQZRKS-UHFFFAOYSA-N
XLogP3.97
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43954016
ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate
CID 146476362
methyl 2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-hydroxypropanoate
CID 160686469
ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 4168784
N-(4-fluoro-3-methylphenyl)-5-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450113
ethyl 2-[2-bromo-5-[(3-chloro-4-fluorophenyl)carbamoyl]-1,4-dimethylpyrrol-3-yl]-2-oxoacetate
CID 154685483
ethyl 4-[(4-ethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 4165372
(2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid
CID 146450034
5-[2-[(1-ethyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 161415412
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
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
4-chloro-N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxamide
CID 146535496

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate (CID 156847739) is ethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(Br)c(C(=O)Nc2ccc(F)c(C)c2)n(C)c1C.
What is the InChIKey of ethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate?
The InChIKey is AKQANIMWNQZRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2O3/c1-5-24-17(23)13-10(3)21(4)15(14(13)18)16(22)20-11-6-7-12(19)9(2)8-11/h6-8H,5H2,1-4H3,(H,20,22).
What are the key properties of ethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate?
ethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate has a molecular weight of 397.24 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 156847739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).