[(1R)-1-(2-chlorophenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[3-(isocyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]acetate;[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C83H86ClF6N23O16S4 — CID 159034202

About [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[3-(isocyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]acetate;[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate

[(1R)-1-(2-chlorophenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[3-(isocyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]acetate;[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 159034202) has the molecular formula C83H86ClF6N23O16S4 and a molecular weight of 1939.45 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[3-(isocyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]acetate;[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[3-(isocyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]acetate;[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• PubChem CID: 159034202
• Molecular Formula: C83H86ClF6N23O16S4
• Molecular Weight: 1939.45 g/mol
• Exact Mass: 1937.51
• IUPAC Name: [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[3-(isocyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]acetate;[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• SMILES: Cc1nc(-c2nnn(C)c2CC(=O)O[C@@H](c2ccccc2F)C(F)(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2ccccc2C(C)(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(CC#N)c2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NS(C)(=O)=O.[C-]#[N+]Cn1nnc(-c2ccc(NS(C)(=O)=O)c(C)n2)c1CC(=O)O[C@H](C)c1ccccc1
• InChI: InChI=1S/C22H25F2N5O4S.C21H22N6O4S.C20H20ClN7O4S.C20H19F4N5O4S/c1-13-17(27-34(5,31)32)10-11-18(25-13)21-19(29(4)28-26-21)12-20(30)33-14(2)15-8-6-7-9-16(15)22(3,23)24;1-14-17(25-32(4,29)30)10-11-18(23-14)21-19(27(13-22-3)26-24-21)12-20(28)31-15(2)16-8-6-5-7-9-16;1-12-16(26-33(3,30)31)8-9-17(23-12)18-19(28(11-10-22)27-25-18)24-20(29)32-13(2)14-6-4-5-7-15(14)21;1-11-14(27-34(3,31)32)8-9-15(25-11)18-16(29(2)28-26-18)10-17(30)33-19(20(22,23)24)12-6-4-5-7-13(12)21/h6-11,14,27H,12H2,1-5H3;5-11,15,25H,12-13H2,1-2,4H3;4-9,13,26H,11H2,1-3H3,(H,24,29);4-9,19,27H,10H2,1-3H3/t14-;15-;13-;19-/m1110/s1
• InChIKey: JVGGQYHVDSXOAI-YEBVOKFASA-N
• XLogP: 12.85
• TPSA: 504.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1939.45
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[3-(isocyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]acetate;[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[3-(isocyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]acetate;[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 159034202) is [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[3-(isocyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]acetate;[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[3-(isocyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]acetate;[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[3-(isocyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]acetate;[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate is Cc1nc(-c2nnn(C)c2CC(=O)O[C@@H](c2ccccc2F)C(F)(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2ccccc2C(C)(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(CC#N)c2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NS(C)(=O)=O.[C-]#[N+]Cn1nnc(-c2ccc(NS(C)(=O)=O)c(C)n2)c1CC(=O)O[C@H](C)c1ccccc1.

What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[3-(isocyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]acetate;[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The InChIKey is JVGGQYHVDSXOAI-YEBVOKFASA-N. The full InChI is InChI=1S/C22H25F2N5O4S.C21H22N6O4S.C20H20ClN7O4S.C20H19F4N5O4S/c1-13-17(27-34(5,31)32)10-11-18(25-13)21-19(29(4)28-26-21)12-20(30)33-14(2)15-8-6-7-9-16(15)22(3,23)24;1-14-17(25-32(4,29)30)10-11-18(23-14)21-19(27(13-22-3)26-24-21)12-20(28)31-15(2)16-8-6-5-7-9-16;1-12-16(26-33(3,30)31)8-9-17(23-12)18-19(28(11-10-22)27-25-18)24-20(29)32-13(2)14-6-4-5-7-15(14)21;1-11-14(27-34(3,31)32)8-9-15(25-11)18-16(29(2)28-26-18)10-17(30)33-19(20(22,23)24)12-6-4-5-7-13(12)21/h6-11,14,27H,12H2,1-5H3;5-11,15,25H,12-13H2,1-2,4H3;4-9,13,26H,11H2,1-3H3,(H,24,29);4-9,19,27H,10H2,1-3H3/t14-;15-;13-;19-/m1110/s1.

What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[3-(isocyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]acetate;[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

[(1R)-1-(2-chlorophenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[3-(isocyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]acetate;[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 1939.45 g/mol, XLogP of 12.85, 30 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate;[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[3-(isocyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]acetate;[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 159034202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).