2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide

C43H39Cl2F7N10O6S — CID 91607687

About 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide

2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide (PubChem CID 91607687) has the molecular formula C43H39Cl2F7N10O6S and a molecular weight of 1027.81 g/mol. Its IUPAC name is 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide
• PubChem CID: 91607687
• Molecular Formula: C43H39Cl2F7N10O6S
• Molecular Weight: 1027.81 g/mol
• Exact Mass: 1026.20
• IUPAC Name: 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide
• SMILES: Cc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O.O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1SCC(F)(F)F
• InChI: InChI=1S/C22H19ClF5N5O3S.C21H20ClF2N5O3/c23-17-10-30-19(31-12-21(24,25)16-7-3-4-8-33(16)36)20(35)32(17)11-18(34)29-9-14-5-1-2-6-15(14)37-13-22(26,27)28;1-14-6-2-3-7-15(14)10-25-18(30)12-28-17(22)11-26-19(20(28)31)27-13-21(23,24)16-8-4-5-9-29(16)32/h1-8,10H,9,11-13H2,(H,29,34)(H,30,31);2-9,11H,10,12-13H2,1H3,(H,25,30)(H,26,27)
• InChIKey: FTPHRUXODGEPTM-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 205.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.81
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide?

The IUPAC name of 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide (CID 91607687) is 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide is Cc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O.O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1SCC(F)(F)F.

What is the InChIKey of 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide?

The InChIKey is FTPHRUXODGEPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF5N5O3S.C21H20ClF2N5O3/c23-17-10-30-19(31-12-21(24,25)16-7-3-4-8-33(16)36)20(35)32(17)11-18(34)29-9-14-5-1-2-6-15(14)37-13-22(26,27)28;1-14-6-2-3-7-15(14)10-25-18(30)12-28-17(22)11-26-19(20(28)31)27-13-21(23,24)16-8-4-5-9-29(16)32/h1-8,10H,9,11-13H2,(H,29,34)(H,30,31);2-9,11H,10,12-13H2,1H3,(H,25,30)(H,26,27).

What are the key properties of 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide?

2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide has a molecular weight of 1027.81 g/mol, XLogP of 6.06, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide is sourced from PubChem (CID 91607687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).