methyl (5R)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propyl]-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

C34H42F3N5O6SSi — CID 71293438

About methyl (5R)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propyl]-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

methyl (5R)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propyl]-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 71293438) has the molecular formula C34H42F3N5O6SSi and a molecular weight of 733.89 g/mol. Its IUPAC name is methyl (5R)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propyl]-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propyl]-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• PubChem CID: 71293438
• Molecular Formula: C34H42F3N5O6SSi
• Molecular Weight: 733.89 g/mol
• Exact Mass: 733.26
• IUPAC Name: methyl (5R)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propyl]-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nn(CCCS(=O)(=O)CCCO[Si](C)(C)C(C)(C)C)c(=O)n2[C@@H]1c1ccc(C#N)cc1
• InChI: InChI=1S/C34H42F3N5O6SSi/c1-23-28(30(43)47-5)29(25-15-13-24(22-38)14-16-25)42-31(41(23)27-12-8-11-26(21-27)34(35,36)37)39-40(32(42)44)17-9-19-49(45,46)20-10-18-48-50(6,7)33(2,3)4/h8,11-16,21,29H,9-10,17-20H2,1-7H3/t29-/m1/s1
• InChIKey: UFGHUNRWXQMQKU-GDLZYMKVSA-N
• XLogP: 6.34
• TPSA: 136.52 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.89
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propyl]-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5R)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propyl]-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 71293438) is methyl (5R)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propyl]-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5R)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propyl]-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5R)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propyl]-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nn(CCCS(=O)(=O)CCCO[Si](C)(C)C(C)(C)C)c(=O)n2[C@@H]1c1ccc(C#N)cc1.

What is the InChIKey of methyl (5R)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propyl]-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The InChIKey is UFGHUNRWXQMQKU-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H42F3N5O6SSi/c1-23-28(30(43)47-5)29(25-15-13-24(22-38)14-16-25)42-31(41(23)27-12-8-11-26(21-27)34(35,36)37)39-40(32(42)44)17-9-19-49(45,46)20-10-18-48-50(6,7)33(2,3)4/h8,11-16,21,29H,9-10,17-20H2,1-7H3/t29-/m1/s1.

What are the key properties of methyl (5R)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propyl]-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

methyl (5R)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propyl]-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate has a molecular weight of 733.89 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propyl]-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 71293438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).