6-chloro-5-[4-[[2-(difluoromethyl)-5-fluoro-3-oxo-4,7,8,9-tetrahydrocyclopenta[f]quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

C24H24ClF3N6O2 — CID 177310664

About 6-chloro-5-[4-[[2-(difluoromethyl)-5-fluoro-3-oxo-4,7,8,9-tetrahydrocyclopenta[f]quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

6-chloro-5-[4-[[2-(difluoromethyl)-5-fluoro-3-oxo-4,7,8,9-tetrahydrocyclopenta[f]quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 177310664) has the molecular formula C24H24ClF3N6O2 and a molecular weight of 520.94 g/mol. Its IUPAC name is 6-chloro-5-[4-[[2-(difluoromethyl)-5-fluoro-3-oxo-4,7,8,9-tetrahydrocyclopenta[f]quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-5-[4-[[2-(difluoromethyl)-5-fluoro-3-oxo-4,7,8,9-tetrahydrocyclopenta[f]quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
• PubChem CID: 177310664
• Molecular Formula: C24H24ClF3N6O2
• Molecular Weight: 520.94 g/mol
• Exact Mass: 520.16
• IUPAC Name: 6-chloro-5-[4-[[2-(difluoromethyl)-5-fluoro-3-oxo-4,7,8,9-tetrahydrocyclopenta[f]quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(N2CCN(Cc3c4c(c5nc(C(F)F)c(=O)[nH]c5c3F)CCC4)CC2)c(Cl)n1
• InChI: InChI=1S/C24H24ClF3N6O2/c1-29-23(35)15-5-6-16(21(25)30-15)34-9-7-33(8-10-34)11-14-12-3-2-4-13(12)18-19(17(14)26)32-24(36)20(31-18)22(27)28/h5-6,22H,2-4,7-11H2,1H3,(H,29,35)(H,32,36)
• InChIKey: LRNZBGYJPYKBNZ-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.94
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-[[2-(difluoromethyl)-5-fluoro-3-oxo-4,7,8,9-tetrahydrocyclopenta[f]quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-5-[4-[[2-(difluoromethyl)-5-fluoro-3-oxo-4,7,8,9-tetrahydrocyclopenta[f]quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (CID 177310664) is 6-chloro-5-[4-[[2-(difluoromethyl)-5-fluoro-3-oxo-4,7,8,9-tetrahydrocyclopenta[f]quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-5-[4-[[2-(difluoromethyl)-5-fluoro-3-oxo-4,7,8,9-tetrahydrocyclopenta[f]quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-5-[4-[[2-(difluoromethyl)-5-fluoro-3-oxo-4,7,8,9-tetrahydrocyclopenta[f]quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3c4c(c5nc(C(F)F)c(=O)[nH]c5c3F)CCC4)CC2)c(Cl)n1.

What is the InChIKey of 6-chloro-5-[4-[[2-(difluoromethyl)-5-fluoro-3-oxo-4,7,8,9-tetrahydrocyclopenta[f]quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?

The InChIKey is LRNZBGYJPYKBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N6O2/c1-29-23(35)15-5-6-16(21(25)30-15)34-9-7-33(8-10-34)11-14-12-3-2-4-13(12)18-19(17(14)26)32-24(36)20(31-18)22(27)28/h5-6,22H,2-4,7-11H2,1H3,(H,29,35)(H,32,36).

What are the key properties of 6-chloro-5-[4-[[2-(difluoromethyl)-5-fluoro-3-oxo-4,7,8,9-tetrahydrocyclopenta[f]quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?

6-chloro-5-[4-[[2-(difluoromethyl)-5-fluoro-3-oxo-4,7,8,9-tetrahydrocyclopenta[f]quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 520.94 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-[4-[[2-(difluoromethyl)-5-fluoro-3-oxo-4,7,8,9-tetrahydrocyclopenta[f]quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 177310664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).