[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazol-4-yl]acetate;methyl 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylate;3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylic acid

C57H70ClN21O16S4 — CID 160921229

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazol-4-yl]acetate;methyl 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylate;3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylic acid

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazol-4-yl]acetate;methyl 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylate;3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylic acid (PubChem CID 160921229) has the molecular formula C57H70ClN21O16S4 and a molecular weight of 1478.09 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazol-4-yl]acetate;methyl 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylate;3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazol-4-yl]acetate;methyl 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylate;3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylic acid
• PubChem CID: 160921229
• Molecular Formula: C57H70ClN21O16S4
• Molecular Weight: 1478.09 g/mol
• Exact Mass: 1476.44
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazol-4-yl]acetate;methyl 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylate;3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylic acid
• SMILES: COC(=O)c1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C.[2H]C([2H])([2H])N(c1ccc(-c2nnn(C)c2C(=O)O)nc1C)S(C)(=O)=O.[2H]C([2H])([2H])N(c1ccc(-c2nnn(C)c2C(=O)OC)nc1C)S(C)(=O)=O.[2H]C([2H])([2H])N(c1ccc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccnc2Cl)nc1C)S(C)(=O)=O
• InChI: InChI=1S/C20H23ClN6O4S.C13H17N5O4S.2C12H15N5O4S/c1-12-16(27(4)32(5,29)30)9-8-15(23-12)19-17(26(3)25-24-19)11-18(28)31-13(2)14-7-6-10-22-20(14)21;1-8-10(18(3)23(5,20)21)7-6-9(14-8)11-12(13(19)22-4)17(2)16-15-11;1-7-9(17(3)22(4,20)21)6-5-8(13-7)10-11(12(18)19)16(2)15-14-10;1-7-8(15-22(4,19)20)5-6-9(13-7)10-11(12(18)21-3)17(2)16-14-10/h6-10,13H,11H2,1-5H3;6-7H,1-5H3;5-6H,1-4H3,(H,18,19);5-6,15H,1-4H3/t13-;;;/m1.../s1/i4D3;2*3D3
• InChIKey: SSBBTXHWLMYTIN-BHHIPBDKSA-N
• XLogP: 3.47
• TPSA: 461.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1478.09
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazol-4-yl]acetate;methyl 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylate;3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylic acid?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazol-4-yl]acetate;methyl 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylate;3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylic acid (CID 160921229) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazol-4-yl]acetate;methyl 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylate;3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylic acid.

What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazol-4-yl]acetate;methyl 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylate;3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylic acid?

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazol-4-yl]acetate;methyl 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylate;3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylic acid is COC(=O)c1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C.[2H]C([2H])([2H])N(c1ccc(-c2nnn(C)c2C(=O)O)nc1C)S(C)(=O)=O.[2H]C([2H])([2H])N(c1ccc(-c2nnn(C)c2C(=O)OC)nc1C)S(C)(=O)=O.[2H]C([2H])([2H])N(c1ccc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccnc2Cl)nc1C)S(C)(=O)=O.

What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazol-4-yl]acetate;methyl 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylate;3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylic acid?

The InChIKey is SSBBTXHWLMYTIN-BHHIPBDKSA-N. The full InChI is InChI=1S/C20H23ClN6O4S.C13H17N5O4S.2C12H15N5O4S/c1-12-16(27(4)32(5,29)30)9-8-15(23-12)19-17(26(3)25-24-19)11-18(28)31-13(2)14-7-6-10-22-20(14)21;1-8-10(18(3)23(5,20)21)7-6-9(14-8)11-12(13(19)22-4)17(2)16-15-11;1-7-9(17(3)22(4,20)21)6-5-8(13-7)10-11(12(18)19)16(2)15-14-10;1-7-8(15-22(4,19)20)5-6-9(13-7)10-11(12(18)21-3)17(2)16-14-10/h6-10,13H,11H2,1-5H3;6-7H,1-5H3;5-6H,1-4H3,(H,18,19);5-6,15H,1-4H3/t13-;;;/m1.../s1/i4D3;2*3D3;.

What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazol-4-yl]acetate;methyl 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylate;3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylic acid?

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazol-4-yl]acetate;methyl 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylate;3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylic acid has a molecular weight of 1478.09 g/mol, XLogP of 3.47, 22 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazol-4-yl]acetate;methyl 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylate;3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazole-4-carboxylic acid is sourced from PubChem (CID 160921229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).