5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-(3-fluoropyrrolidin-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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl)pyridine-2-carboxamide (PubChem CID 178131699) has the molecular formula C25H28F3N7O2 and a molecular weight of 515.54 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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl)pyridine-2-carboxamide
PubChem CID	178131699
Molecular Formula	C25H28F3N7O2
Molecular Weight	515.54 g/mol
Exact Mass	515.23
IUPAC Name	5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-(3-fluoropyrrolidin-1-yl)pyridine-2-carboxamide
SMILES	CCc1nc2c(F)cc(CN3CCN(c4ccc(C(=O)NN5CCC(F)C5)nc4F)CC3)cc2[nH]c1=O
InChI	InChI=1S/C25H28F3N7O2/c1-2-18-24(36)31-20-12-15(11-17(27)22(20)29-18)13-33-7-9-34(10-8-33)21-4-3-19(30-23(21)28)25(37)32-35-6-5-16(26)14-35/h3-4,11-12,16H,2,5-10,13-14H2,1H3,(H,31,36)(H,32,37)
InChIKey	PVIYCSQQKDMGDF-UHFFFAOYSA-N
XLogP	2.17
TPSA	97.46 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	2.17
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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl)pyridine-2-carboxamide (CID 178131699) is 5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-(3-fluoropyrrolidin-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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl)pyridine-2-carboxamide is CCc1nc2c(F)cc(CN3CCN(c4ccc(C(=O)NN5CCC(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-fluoropyrrolidin-1-yl)pyridine-2-carboxamide?

The InChIKey is PVIYCSQQKDMGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O2/c1-2-18-24(36)31-20-12-15(11-17(27)22(20)29-18)13-33-7-9-34(10-8-33)21-4-3-19(30-23(21)28)25(37)32-35-6-5-16(26)14-35/h3-4,11-12,16H,2,5-10,13-14H2,1H3,(H,31,36)(H,32,37).

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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl)pyridine-2-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 2.17, 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-fluoropyrrolidin-1-yl)pyridine-2-carboxamide is sourced from PubChem (CID 178131699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).