2-(2,5-dimethylpyrrol-1-yl)-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzoic acid

C24H24N4O4 — CID 78319977

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N2CCN(C(=O)c3cccnc3)CC2)ccc1C(=O)O
InChIInChI=1S/C24H24N4O4/c1-16-5-6-17(2)28(16)21-14-18(7-8-20(21)24(31)32)22(29)26-10-12-27(13-11-26)23(30)19-4-3-9-25-15-19/h3-9,14-15H,10-13H2,1-2H3,(H,31,32)
InChIKeyLSBTVCBMGUFMRA-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.79
Rot. Bonds4

About 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzoic acid (PubChem CID 78319977) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzoic acid
PubChem CID78319977
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N2CCN(C(=O)c3cccnc3)CC2)ccc1C(=O)O
InChIInChI=1S/C24H24N4O4/c1-16-5-6-17(2)28(16)21-14-18(7-8-20(21)24(31)32)22(29)26-10-12-27(13-11-26)23(30)19-4-3-9-25-15-19/h3-9,14-15H,10-13H2,1-2H3,(H,31,32)
InChIKeyLSBTVCBMGUFMRA-UHFFFAOYSA-N
XLogP2.79
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzoic acid (CID 78319977) is 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N2CCN(C(=O)c3cccnc3)CC2)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzoic acid?
The InChIKey is LSBTVCBMGUFMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-16-5-6-17(2)28(16)21-14-18(7-8-20(21)24(31)32)22(29)26-10-12-27(13-11-26)23(30)19-4-3-9-25-15-19/h3-9,14-15H,10-13H2,1-2H3,(H,31,32).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzoic acid has a molecular weight of 432.48 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 78319977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).