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

C30H37BrFN5O6SSi — CID 140771278

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

(1S,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide (PubChem CID 140771278) has the molecular formula C30H37BrFN5O6SSi and a molecular weight of 722.71 g/mol. Its IUPAC name is (1S,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide
• PubChem CID: 140771278
• Molecular Formula: C30H37BrFN5O6SSi
• Molecular Weight: 722.71 g/mol
• Exact Mass: 721.14
• IUPAC Name: (1S,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(N(CC[Si](C)(C)C)S(=O)(=O)[C@H](C)[C@@H](O)c3ccc(F)cc3Br)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C30H37BrFN5O6SSi/c1-19(28(38)21-15-14-20(32)18-22(21)31)44(39,40)36(16-17-45(5,6)7)30-35-34-29(23-10-8-13-26(33-23)43-4)37(30)27-24(41-2)11-9-12-25(27)42-3/h8-15,18-19,28,38H,16-17H2,1-7H3/t19-,28-/m1/s1
• InChIKey: GMSIMXZWVKTIRL-WHLCRQNOSA-N
• XLogP: 5.85
• TPSA: 128.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.71
LogP ≤ 5	5.85
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-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

The IUPAC name of (1S,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide (CID 140771278) is (1S,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide.

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

The canonical SMILES for (1S,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide is COc1cccc(-c2nnc(N(CC[Si](C)(C)C)S(=O)(=O)[C@H](C)[C@@H](O)c3ccc(F)cc3Br)n2-c2c(OC)cccc2OC)n1.

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

The InChIKey is GMSIMXZWVKTIRL-WHLCRQNOSA-N. The full InChI is InChI=1S/C30H37BrFN5O6SSi/c1-19(28(38)21-15-14-20(32)18-22(21)31)44(39,40)36(16-17-45(5,6)7)30-35-34-29(23-10-8-13-26(33-23)43-4)37(30)27-24(41-2)11-9-12-25(27)42-3/h8-15,18-19,28,38H,16-17H2,1-7H3/t19-,28-/m1/s1.

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

(1S,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide has a molecular weight of 722.71 g/mol, XLogP of 5.85, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide is sourced from PubChem (CID 140771278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).