5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-(3-fluoroazetidin-1-yl)pyridine-2-carboxamide

About 5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-(3-fluoroazetidin-1-yl)pyridine-2-carboxamide

5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-(3-fluoroazetidin-1-yl)pyridine-2-carboxamide (PubChem CID 178131954) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-(3-fluoroazetidin-1-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name	5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-(3-fluoroazetidin-1-yl)pyridine-2-carboxamide
PubChem CID	178131954
Molecular Formula	C24H26F3N7O2
Molecular Weight	501.51 g/mol
Exact Mass	501.21
IUPAC Name	5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-(3-fluoroazetidin-1-yl)pyridine-2-carboxamide
SMILES	CCc1nc2c(F)cc(CN3CCN(c4ccc(C(=O)NN5CC(F)C5)nc4F)CC3)cc2[nH]c1=O
InChI	InChI=1S/C24H26F3N7O2/c1-2-17-23(35)30-19-10-14(9-16(26)21(19)28-17)11-32-5-7-33(8-6-32)20-4-3-18(29-22(20)27)24(36)31-34-12-15(25)13-34/h3-4,9-10,15H,2,5-8,11-13H2,1H3,(H,30,35)(H,31,36)
InChIKey	WJRJREAVFIMYNF-UHFFFAOYSA-N
XLogP	1.78
TPSA	97.46 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-(3-fluoroazetidin-1-yl)pyridine-2-carboxamide?

The IUPAC name of 5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-(3-fluoroazetidin-1-yl)pyridine-2-carboxamide (CID 178131954) is 5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-(3-fluoroazetidin-1-yl)pyridine-2-carboxamide.

What is the SMILES notation for 5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-(3-fluoroazetidin-1-yl)pyridine-2-carboxamide?

The canonical SMILES for 5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-(3-fluoroazetidin-1-yl)pyridine-2-carboxamide is CCc1nc2c(F)cc(CN3CCN(c4ccc(C(=O)NN5CC(F)C5)nc4F)CC3)cc2[nH]c1=O.

What is the InChIKey of 5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-(3-fluoroazetidin-1-yl)pyridine-2-carboxamide?

The InChIKey is WJRJREAVFIMYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-2-17-23(35)30-19-10-14(9-16(26)21(19)28-17)11-32-5-7-33(8-6-32)20-4-3-18(29-22(20)27)24(36)31-34-12-15(25)13-34/h3-4,9-10,15H,2,5-8,11-13H2,1H3,(H,30,35)(H,31,36).

What are the key properties of 5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-(3-fluoroazetidin-1-yl)pyridine-2-carboxamide?

5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-(3-fluoroazetidin-1-yl)pyridine-2-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-(3-fluoroazetidin-1-yl)pyridine-2-carboxamide is sourced from PubChem (CID 178131954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).