[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazol-4-yl]acetate

C20H23ClN6O4S — CID 160921230

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazol-4-yl]acetate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazol-4-yl]acetate (PubChem CID 160921230) has the molecular formula C20H23ClN6O4S and a molecular weight of 481.98 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.

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
• PubChem CID: 160921230
• Molecular Formula: C20H23ClN6O4S
• Molecular Weight: 481.98 g/mol
• Exact Mass: 481.14
• 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
• SMILES: [2H]C([2H])([2H])N(c1ccc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccnc2Cl)nc1C)S(C)(=O)=O
• InChI: InChI=1S/C20H23ClN6O4S/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/h6-10,13H,11H2,1-5H3/t13-/m1/s1/i4D3
• InChIKey: KMCYRCTXOWAZEC-BOJINMBPSA-N
• XLogP: 2.48
• TPSA: 120.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.98
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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?

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 (CID 160921230) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazol-4-yl]acetate.

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?

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 is [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?

The InChIKey is KMCYRCTXOWAZEC-BOJINMBPSA-N. The full InChI is InChI=1S/C20H23ClN6O4S/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/h6-10,13H,11H2,1-5H3/t13-/m1/s1/i4D3.

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?

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-methyl-5-[6-methyl-5-[methylsulfonyl(trideuteriomethyl)amino]-2-pyridinyl]triazol-4-yl]acetate has a molecular weight of 481.98 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 160921230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).