5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid

C18H21FN2O3 — CID 119234411

IUPAC5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid
SMILESCc1cc(C(=O)NCCCCC(=O)O)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O3/c1-12-11-16(18(24)20-10-4-3-5-17(22)23)13(2)21(12)15-8-6-14(19)7-9-15/h6-9,11H,3-5,10H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyAUYYLOQCCAYZDQ-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.22
Rot. Bonds7

About 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid

5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid (PubChem CID 119234411) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid
PubChem CID119234411
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid
SMILESCc1cc(C(=O)NCCCCC(=O)O)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O3/c1-12-11-16(18(24)20-10-4-3-5-17(22)23)13(2)21(12)15-8-6-14(19)7-9-15/h6-9,11H,3-5,10H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyAUYYLOQCCAYZDQ-UHFFFAOYSA-N
XLogP3.22
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid
CID 119234907
1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride
CID 119432577
5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid
CID 119235006
1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride
CID 119502796
1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 119393216
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
7-[(5-fluoro-2-methylbenzoyl)amino]heptanoic acid
CID 62034426
N-[(2S)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 97003402
N-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 97003403
N-(3-methoxypropyl)-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 7709094
1-(4-bromophenyl)-N-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55532311
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(methylamino)ethanone
CID 53355375

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid (CID 119234411) is 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid is Cc1cc(C(=O)NCCCCC(=O)O)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid?
The InChIKey is AUYYLOQCCAYZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3/c1-12-11-16(18(24)20-10-4-3-5-17(22)23)13(2)21(12)15-8-6-14(19)7-9-15/h6-9,11H,3-5,10H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid?
5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid has a molecular weight of 332.38 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 119234411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).