N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

C22H21BrFN3O2 — CID 46532208

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)c1cc(C)n(-c2ccccc2F)c1C
InChIInChI=1S/C22H21BrFN3O2/c1-13-10-16(23)8-9-19(13)26-21(28)12-25-22(29)17-11-14(2)27(15(17)3)20-7-5-4-6-18(20)24/h4-11H,12H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyUEQXORWNUMGYCL-UHFFFAOYSA-N
MW458.33 g/mol
LogP4.67
Rot. Bonds5

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 46532208) has the molecular formula C22H21BrFN3O2 and a molecular weight of 458.33 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID46532208
Molecular FormulaC22H21BrFN3O2
Molecular Weight458.33 g/mol
Exact Mass457.08
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)c1cc(C)n(-c2ccccc2F)c1C
InChIInChI=1S/C22H21BrFN3O2/c1-13-10-16(23)8-9-19(13)26-21(28)12-25-22(29)17-11-14(2)27(15(17)3)20-7-5-4-6-18(20)24/h4-11H,12H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyUEQXORWNUMGYCL-UHFFFAOYSA-N
XLogP4.67
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.33
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxamide
CID 34400540
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylbenzamide
CID 27781463
2-benzamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]benzamide
CID 26549746
N-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-2-fluorobenzamide
CID 26682013
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methoxy]benzamide
CID 24544481
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 30969347
2-bromo-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-methoxybenzamide
CID 27781318
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 8698305
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,4,6-trimethylbenzamide
CID 112761213
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 27781334
2-bromo-N-[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzamide
CID 27761796
N-(4-bromo-2-methylphenyl)-2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9303478

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 46532208) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)c1cc(C)n(-c2ccccc2F)c1C.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is UEQXORWNUMGYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN3O2/c1-13-10-16(23)8-9-19(13)26-21(28)12-25-22(29)17-11-14(2)27(15(17)3)20-7-5-4-6-18(20)24/h4-11H,12H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 458.33 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 46532208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).