2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylperoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;methane

C84H90Cl4F9N23O15S3 — CID 161024957

About 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylperoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;methane

2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylperoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;methane (PubChem CID 161024957) has the molecular formula C84H90Cl4F9N23O15S3 and a molecular weight of 2070.78 g/mol. Its IUPAC name is 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylperoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;methane.

Molecular Properties

• Compound Name: 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylperoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;methane
• PubChem CID: 161024957
• Molecular Formula: C84H90Cl4F9N23O15S3
• Molecular Weight: 2070.78 g/mol
• Exact Mass: 2067.48
• IUPAC Name: 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylperoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;methane
• SMILES: C.C.C.C.COOSc1ccc[n+]([O-])c1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O.COSc1ccc[n+]([O-])c1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O.CSc1ccc[n+]([O-])c1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O.O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccc2)c1=O)NCc1c(F)ccc[n+]1[O-]
• InChI: InChI=1S/C20H17ClF3N5O3.C20H19ClF2N6O5S.C20H19ClF2N6O4S.C20H19ClF2N6O3S.4CH4/c21-16-10-26-18(27-12-20(23,24)13-5-2-1-3-6-13)19(31)28(16)11-17(30)25-9-15-14(22)7-4-8-29(15)32;1-33-34-35-14-5-4-8-29(32)13(14)9-25-17(30)11-28-16(21)10-26-18(19(28)31)27-12-20(22,23)15-6-2-3-7-24-15;1-33-34-14-5-4-8-29(32)13(14)9-25-17(30)11-28-16(21)10-26-18(19(28)31)27-12-20(22,23)15-6-2-3-7-24-15;1-33-14-5-4-8-29(32)13(14)9-25-17(30)11-28-16(21)10-26-18(19(28)31)27-12-20(22,23)15-6-2-3-7-24-15;;;;/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27);2-8,10H,9,11-12H2,1H3,(H,25,30)(H,26,27);2-8,10H,9,11-12H2,1H3,(H,25,30)(H,26,27);2-8,10H,9,11-12H2,1H3,(H,25,30)(H,26,27);4*1H4
• InChIKey: TYVYRPBQXXIDPB-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 478.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 38
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2070.78
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylperoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;methane?

The IUPAC name of 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylperoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;methane (CID 161024957) is 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylperoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;methane.

What is the SMILES notation for 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylperoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;methane?

The canonical SMILES for 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylperoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;methane is C.C.C.C.COOSc1ccc[n+]([O-])c1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O.COSc1ccc[n+]([O-])c1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O.CSc1ccc[n+]([O-])c1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O.O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccc2)c1=O)NCc1c(F)ccc[n+]1[O-].

What is the InChIKey of 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylperoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;methane?

The InChIKey is TYVYRPBQXXIDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O3.C20H19ClF2N6O5S.C20H19ClF2N6O4S.C20H19ClF2N6O3S.4CH4/c21-16-10-26-18(27-12-20(23,24)13-5-2-1-3-6-13)19(31)28(16)11-17(30)25-9-15-14(22)7-4-8-29(15)32;1-33-34-35-14-5-4-8-29(32)13(14)9-25-17(30)11-28-16(21)10-26-18(19(28)31)27-12-20(22,23)15-6-2-3-7-24-15;1-33-34-14-5-4-8-29(32)13(14)9-25-17(30)11-28-16(21)10-26-18(19(28)31)27-12-20(22,23)15-6-2-3-7-24-15;1-33-14-5-4-8-29(32)13(14)9-25-17(30)11-28-16(21)10-26-18(19(28)31)27-12-20(22,23)15-6-2-3-7-24-15;;;;/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27);2-8,10H,9,11-12H2,1H3,(H,25,30)(H,26,27);2-8,10H,9,11-12H2,1H3,(H,25,30)(H,26,27);2-8,10H,9,11-12H2,1H3,(H,25,30)(H,26,27);4*1H4.

What are the key properties of 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylperoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;methane?

2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylperoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;methane has a molecular weight of 2070.78 g/mol, XLogP of 11.03, 38 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylperoxysulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]acetamide;methane is sourced from PubChem (CID 161024957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).