1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid

C24H27FN2O2S — CID 20957628

IUPAC1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
SMILESCSc1ccc(CCNCc2c(C(=O)O)c(C)n(Cc3cccc(F)c3)c2C)cc1
InChIInChI=1S/C24H27FN2O2S/c1-16-22(14-26-12-11-18-7-9-21(30-3)10-8-18)23(24(28)29)17(2)27(16)15-19-5-4-6-20(25)13-19/h4-10,13,26H,11-12,14-15H2,1-3H3,(H,28,29)
InChIKeyKKVMLFLXDDAXBR-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.04
Rot. Bonds9

About 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid

1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid (PubChem CID 20957628) has the molecular formula C24H27FN2O2S and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
PubChem CID20957628
Molecular FormulaC24H27FN2O2S
Molecular Weight426.56 g/mol
Exact Mass426.18
IUPAC Name1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
SMILESCSc1ccc(CCNCc2c(C(=O)O)c(C)n(Cc3cccc(F)c3)c2C)cc1
InChIInChI=1S/C24H27FN2O2S/c1-16-22(14-26-12-11-18-7-9-21(30-3)10-8-18)23(24(28)29)17(2)27(16)15-19-5-4-6-20(25)13-19/h4-10,13,26H,11-12,14-15H2,1-3H3,(H,28,29)
InChIKeyKKVMLFLXDDAXBR-UHFFFAOYSA-N
XLogP5.04
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]pyrrole-3-carboxylic 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

4-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957689
1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957630
2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957562
4-[[(4-ethylphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891633
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957898
2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid
CID 20957554
2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891381
1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid
CID 20957707
4-[[2-(4-ethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891412
1-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957688
4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957841
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid
CID 20957825

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid (CID 20957628) is 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid is CSc1ccc(CCNCc2c(C(=O)O)c(C)n(Cc3cccc(F)c3)c2C)cc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid?
The InChIKey is KKVMLFLXDDAXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2S/c1-16-22(14-26-12-11-18-7-9-21(30-3)10-8-18)23(24(28)29)17(2)27(16)15-19-5-4-6-20(25)13-19/h4-10,13,26H,11-12,14-15H2,1-3H3,(H,28,29).
What are the key properties of 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid?
1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid has a molecular weight of 426.56 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20957628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).