1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid

C20H19FN4O3 — CID 59855850

IUPAC1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid
SMILESO=C1CN(Cc2cn(Cc3ccc(F)cc3)c3cnc(C(=O)O)cc23)CCN1
InChIInChI=1S/C20H19FN4O3/c21-15-3-1-13(2-4-15)9-25-11-14(10-24-6-5-22-19(26)12-24)16-7-17(20(27)28)23-8-18(16)25/h1-4,7-8,11H,5-6,9-10,12H2,(H,22,26)(H,27,28)
InChIKeyWLYPOXAWFXFAQY-UHFFFAOYSA-N
MW382.40 g/mol
LogP1.85
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid

1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid (PubChem CID 59855850) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid
PubChem CID59855850
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid
SMILESO=C1CN(Cc2cn(Cc3ccc(F)cc3)c3cnc(C(=O)O)cc23)CCN1
InChIInChI=1S/C20H19FN4O3/c21-15-3-1-13(2-4-15)9-25-11-14(10-24-6-5-22-19(26)12-24)16-7-17(20(27)28)23-8-18(16)25/h1-4,7-8,11H,5-6,9-10,12H2,(H,22,26)(H,27,28)
InChIKeyWLYPOXAWFXFAQY-UHFFFAOYSA-N
XLogP1.85
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid (CID 59855850) is 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid is O=C1CN(Cc2cn(Cc3ccc(F)cc3)c3cnc(C(=O)O)cc23)CCN1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid?
The InChIKey is WLYPOXAWFXFAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c21-15-3-1-13(2-4-15)9-25-11-14(10-24-6-5-22-19(26)12-24)16-7-17(20(27)28)23-8-18(16)25/h1-4,7-8,11H,5-6,9-10,12H2,(H,22,26)(H,27,28).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid?
1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid has a molecular weight of 382.40 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 59855850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).