3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid

C24H19FN6O5 — CID 15958788

IUPAC3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C24H19FN6O5/c25-15-12-27-19(16-10-17(24(35)36)29-28-16)20-18(15)14(11-26-20)21(32)23(34)31-8-6-30(7-9-31)22(33)13-4-2-1-3-5-13/h1-5,10-12,26H,6-9H2,(H,28,29)(H,35,36)
InChIKeyYMIJXTNIBKPPSN-UHFFFAOYSA-N
MW490.45 g/mol
LogP1.96
Rot. Bonds5

About 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid

3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid (PubChem CID 15958788) has the molecular formula C24H19FN6O5 and a molecular weight of 490.45 g/mol. Its IUPAC name is 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
PubChem CID15958788
Molecular FormulaC24H19FN6O5
Molecular Weight490.45 g/mol
Exact Mass490.14
IUPAC Name3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C24H19FN6O5/c25-15-12-27-19(16-10-17(24(35)36)29-28-16)20-18(15)14(11-26-20)21(32)23(34)31-8-6-30(7-9-31)22(33)13-4-2-1-3-5-13/h1-5,10-12,26H,6-9H2,(H,28,29)(H,35,36)
InChIKeyYMIJXTNIBKPPSN-UHFFFAOYSA-N
XLogP1.96
TPSA152.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-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 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid (CID 15958788) is 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1.
What is the InChIKey of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is YMIJXTNIBKPPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O5/c25-15-12-27-19(16-10-17(24(35)36)29-28-16)20-18(15)14(11-26-20)21(32)23(34)31-8-6-30(7-9-31)22(33)13-4-2-1-3-5-13/h1-5,10-12,26H,6-9H2,(H,28,29)(H,35,36).
What are the key properties of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid?
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 490.45 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 15958788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).