5-[4-[(2-chloro-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide

C22H21ClFN7O2 — CID 171572813

About 5-[4-[(2-chloro-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide

5-[4-[(2-chloro-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide (PubChem CID 171572813) has the molecular formula C22H21ClFN7O2 and a molecular weight of 469.91 g/mol. Its IUPAC name is 5-[4-[(2-chloro-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[(2-chloro-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
• PubChem CID: 171572813
• Molecular Formula: C22H21ClFN7O2
• Molecular Weight: 469.91 g/mol
• Exact Mass: 469.14
• IUPAC Name: 5-[4-[(2-chloro-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3cc(Cl)nn34)CC2)c(F)n1
• InChI: InChI=1S/C22H21ClFN7O2/c1-25-21(32)14-3-5-17(20(24)26-14)30-8-6-29(7-9-30)12-13-2-4-16-15(10-13)27-22(33)18-11-19(23)28-31(16)18/h2-5,10-11H,6-9,12H2,1H3,(H,25,32)(H,27,33)
• InChIKey: UFKAWZGEQILVDE-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 98.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.91
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chloro-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-[4-[(2-chloro-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide (CID 171572813) is 5-[4-[(2-chloro-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[4-[(2-chloro-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[4-[(2-chloro-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3cc(Cl)nn34)CC2)c(F)n1.

What is the InChIKey of 5-[4-[(2-chloro-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?

The InChIKey is UFKAWZGEQILVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7O2/c1-25-21(32)14-3-5-17(20(24)26-14)30-8-6-29(7-9-30)12-13-2-4-16-15(10-13)27-22(33)18-11-19(23)28-31(16)18/h2-5,10-11H,6-9,12H2,1H3,(H,25,32)(H,27,33).

What are the key properties of 5-[4-[(2-chloro-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?

5-[4-[(2-chloro-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide has a molecular weight of 469.91 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2-chloro-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 171572813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).