(1S,2R)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide

C29H38BrN5O6SSi — CID 153429973

About (1S,2R)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide

(1S,2R)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide (PubChem CID 153429973) has the molecular formula C29H38BrN5O6SSi and a molecular weight of 692.71 g/mol. Its IUPAC name is (1S,2R)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2R)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide
• PubChem CID: 153429973
• Molecular Formula: C29H38BrN5O6SSi
• Molecular Weight: 692.71 g/mol
• Exact Mass: 691.15
• IUPAC Name: (1S,2R)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(-c2ccc(C)o2)nnc1N(CC[Si](C)(C)C)S(=O)(=O)[C@H](C)[C@@H](O)c1ccc(Br)c(C)n1
• InChI: InChI=1S/C29H38BrN5O6SSi/c1-18-12-15-25(41-18)28-32-33-29(35(28)26-23(39-4)10-9-11-24(26)40-5)34(16-17-43(6,7)8)42(37,38)20(3)27(36)22-14-13-21(30)19(2)31-22/h9-15,20,27,36H,16-17H2,1-8H3/t20-,27-/m1/s1
• InChIKey: QUSYYLKPXGLVFO-NFQMXDRXSA-N
• XLogP: 5.92
• TPSA: 132.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.71
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

The IUPAC name of (1S,2R)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide (CID 153429973) is (1S,2R)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide.

What is the SMILES notation for (1S,2R)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

The canonical SMILES for (1S,2R)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(-c2ccc(C)o2)nnc1N(CC[Si](C)(C)C)S(=O)(=O)[C@H](C)[C@@H](O)c1ccc(Br)c(C)n1.

What is the InChIKey of (1S,2R)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

The InChIKey is QUSYYLKPXGLVFO-NFQMXDRXSA-N. The full InChI is InChI=1S/C29H38BrN5O6SSi/c1-18-12-15-25(41-18)28-32-33-29(35(28)26-23(39-4)10-9-11-24(26)40-5)34(16-17-43(6,7)8)42(37,38)20(3)27(36)22-14-13-21(30)19(2)31-22/h9-15,20,27,36H,16-17H2,1-8H3/t20-,27-/m1/s1.

What are the key properties of (1S,2R)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

(1S,2R)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide has a molecular weight of 692.71 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide is sourced from PubChem (CID 153429973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).