2-(4-amino-2-fluorophenyl)-2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)acetic acid

C21H19FN2O3 — CID 140996317

IUPAC2-(4-amino-2-fluorophenyl)-2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)acetic acid
SMILESCc1cc(C(C(=O)O)c2ccc(N)cc2F)n(C)c1C(=O)c1ccccc1
InChIInChI=1S/C21H19FN2O3/c1-12-10-17(18(21(26)27)15-9-8-14(23)11-16(15)22)24(2)19(12)20(25)13-6-4-3-5-7-13/h3-11,18H,23H2,1-2H3,(H,26,27)
InChIKeyFJZGMFCLGXLMMR-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.50
Rot. Bonds5

About 2-(4-amino-2-fluorophenyl)-2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)acetic acid

2-(4-amino-2-fluorophenyl)-2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)acetic acid (PubChem CID 140996317) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is 2-(4-amino-2-fluorophenyl)-2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-amino-2-fluorophenyl)-2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)acetic acid
PubChem CID140996317
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name2-(4-amino-2-fluorophenyl)-2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)acetic acid
SMILESCc1cc(C(C(=O)O)c2ccc(N)cc2F)n(C)c1C(=O)c1ccccc1
InChIInChI=1S/C21H19FN2O3/c1-12-10-17(18(21(26)27)15-9-8-14(23)11-16(15)22)24(2)19(12)20(25)13-6-4-3-5-7-13/h3-11,18H,23H2,1-2H3,(H,26,27)
InChIKeyFJZGMFCLGXLMMR-UHFFFAOYSA-N
XLogP3.50
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(4-amino-2-fluorophenyl)-2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)acetic acid 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

ethyl 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetate
CID 15870183
2-amino-2-(4-amino-2-fluorophenyl)acetic acid
CID 77128000
(3R)-3-amino-3-(4-amino-2-fluorophenyl)propanoic acid
CID 130625917
2-(4-benzoyl-2-fluorophenyl)-1,2-diphenylethanone
CID 102314756
3-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-phenylpropane-1-sulfonamide
CID 67611251
(4-fluorophenyl)-[5-[(2-fluorophenyl)methyl]-1,3-dimethylpyrrol-2-yl]methanone
CID 140996347
diphenylmethanone;4-fluoroaniline
CID 174706224
(3-amino-4-fluorophenyl)-phenylmethanone
CID 18962631
(4-aminophenyl)-phenylmethanone
CID 14346
(6-methyl-2,7-diphenylindolizin-3-yl)-phenylmethanone
CID 5305001
3-amino-5-benzoyl-1-methylpyrrole-2-carboxylic acid
CID 163906009
(3-aminophenyl)-phenylmethanone
CID 17817

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-fluorophenyl)-2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)acetic acid?
The IUPAC name of 2-(4-amino-2-fluorophenyl)-2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)acetic acid (CID 140996317) is 2-(4-amino-2-fluorophenyl)-2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)acetic acid.
What is the SMILES notation for 2-(4-amino-2-fluorophenyl)-2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)acetic acid?
The canonical SMILES for 2-(4-amino-2-fluorophenyl)-2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)acetic acid is Cc1cc(C(C(=O)O)c2ccc(N)cc2F)n(C)c1C(=O)c1ccccc1.
What is the InChIKey of 2-(4-amino-2-fluorophenyl)-2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)acetic acid?
The InChIKey is FJZGMFCLGXLMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-12-10-17(18(21(26)27)15-9-8-14(23)11-16(15)22)24(2)19(12)20(25)13-6-4-3-5-7-13/h3-11,18H,23H2,1-2H3,(H,26,27).
What are the key properties of 2-(4-amino-2-fluorophenyl)-2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)acetic acid?
2-(4-amino-2-fluorophenyl)-2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)acetic acid has a molecular weight of 366.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-fluorophenyl)-2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)acetic acid is sourced from PubChem (CID 140996317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).