tert-butyl (2R)-2-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]pyrrolidine-1-carboxylate

C36H50FN9O4Si — CID 67034985

About tert-butyl (2R)-2-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 67034985) has the molecular formula C36H50FN9O4Si and a molecular weight of 719.94 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 67034985
• Molecular Formula: C36H50FN9O4Si
• Molecular Weight: 719.94 g/mol
• Exact Mass: 719.37
• IUPAC Name: tert-butyl (2R)-2-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)[C@H]1CN(C[C@H]2CCCN2C(=O)OC(C)(C)C)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncnn4COCC[Si](C)(C)C)c(F)c3)c2n1
• InChI: InChI=1S/C36H50FN9O4Si/c1-24(2)30-21-42(20-26-10-9-14-43(26)35(48)50-36(3,4)5)34(47)46(30)31-13-15-44-33(41-31)28(19-39-44)25-11-12-27(29(37)18-25)32-38-22-40-45(32)23-49-16-17-51(6,7)8/h11-13,15,18-19,22,24,26,30H,9-10,14,16-17,20-21,23H2,1-8H3/t26-,30-/m1/s1
• InChIKey: NFLUJWUFGXSTKH-PDDLMNHVSA-N
• XLogP: 6.77
• TPSA: 123.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.94
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 tert-butyl (2R)-2-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 67034985) is tert-butyl (2R)-2-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)[C@H]1CN(C[C@H]2CCCN2C(=O)OC(C)(C)C)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncnn4COCC[Si](C)(C)C)c(F)c3)c2n1.

What is the InChIKey of tert-butyl (2R)-2-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is NFLUJWUFGXSTKH-PDDLMNHVSA-N. The full InChI is InChI=1S/C36H50FN9O4Si/c1-24(2)30-21-42(20-26-10-9-14-43(26)35(48)50-36(3,4)5)34(47)46(30)31-13-15-44-33(41-31)28(19-39-44)25-11-12-27(29(37)18-25)32-38-22-40-45(32)23-49-16-17-51(6,7)8/h11-13,15,18-19,22,24,26,30H,9-10,14,16-17,20-21,23H2,1-8H3/t26-,30-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-2-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 719.94 g/mol, XLogP of 6.77, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67034985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).