(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-methoxy-N-(2-trimethylsilylethyl)ethanesulfonamide

C29H37FN6O6SSi — CID 140771308

About (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-methoxy-N-(2-trimethylsilylethyl)ethanesulfonamide

(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-methoxy-N-(2-trimethylsilylethyl)ethanesulfonamide (PubChem CID 140771308) has the molecular formula C29H37FN6O6SSi and a molecular weight of 644.80 g/mol. Its IUPAC name is (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-methoxy-N-(2-trimethylsilylethyl)ethanesulfonamide.

Molecular Properties

• Compound Name: (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-methoxy-N-(2-trimethylsilylethyl)ethanesulfonamide
• PubChem CID: 140771308
• Molecular Formula: C29H37FN6O6SSi
• Molecular Weight: 644.80 g/mol
• Exact Mass: 644.22
• IUPAC Name: (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-methoxy-N-(2-trimethylsilylethyl)ethanesulfonamide
• SMILES: COc1cccc(-c2nnc(N(CC[Si](C)(C)C)S(=O)(=O)C[C@H](OC)c3ccc(F)cn3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C29H37FN6O6SSi/c1-39-23-11-9-12-24(40-2)27(23)36-28(22-10-8-13-26(32-22)42-4)33-34-29(36)35(16-17-44(5,6)7)43(37,38)19-25(41-3)21-15-14-20(30)18-31-21/h8-15,18,25H,16-17,19H2,1-7H3/t25-/m0/s1
• InChIKey: OWRJRLYYMWHVLO-VWLOTQADSA-N
• XLogP: 4.75
• TPSA: 130.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.80
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-methoxy-N-(2-trimethylsilylethyl)ethanesulfonamide?

The IUPAC name of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-methoxy-N-(2-trimethylsilylethyl)ethanesulfonamide (CID 140771308) is (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-methoxy-N-(2-trimethylsilylethyl)ethanesulfonamide.

What is the SMILES notation for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-methoxy-N-(2-trimethylsilylethyl)ethanesulfonamide?

The canonical SMILES for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-methoxy-N-(2-trimethylsilylethyl)ethanesulfonamide is COc1cccc(-c2nnc(N(CC[Si](C)(C)C)S(=O)(=O)C[C@H](OC)c3ccc(F)cn3)n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-methoxy-N-(2-trimethylsilylethyl)ethanesulfonamide?

The InChIKey is OWRJRLYYMWHVLO-VWLOTQADSA-N. The full InChI is InChI=1S/C29H37FN6O6SSi/c1-39-23-11-9-12-24(40-2)27(23)36-28(22-10-8-13-26(32-22)42-4)33-34-29(36)35(16-17-44(5,6)7)43(37,38)19-25(41-3)21-15-14-20(30)18-31-21/h8-15,18,25H,16-17,19H2,1-7H3/t25-/m0/s1.

What are the key properties of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-methoxy-N-(2-trimethylsilylethyl)ethanesulfonamide?

(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-methoxy-N-(2-trimethylsilylethyl)ethanesulfonamide has a molecular weight of 644.80 g/mol, XLogP of 4.75, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-methoxy-N-(2-trimethylsilylethyl)ethanesulfonamide is sourced from PubChem (CID 140771308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).