tert-butyl (2S,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate

C25H38FN5O4Si — CID 162381580

About tert-butyl (2S,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 162381580) has the molecular formula C25H38FN5O4Si and a molecular weight of 519.69 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
• PubChem CID: 162381580
• Molecular Formula: C25H38FN5O4Si
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.27
• IUPAC Name: tert-butyl (2S,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
• SMILES: CN(C(=O)OC(C)(C)C)c1c(C#N)c(C#C[Si](C)(C)C)nn1[C@H]1C[C@@H](CF)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C25H38FN5O4Si/c1-24(2,3)34-22(32)29(7)21-19(15-27)20(11-12-36(8,9)10)28-31(21)18-13-17(14-26)30(16-18)23(33)35-25(4,5)6/h17-18H,13-14,16H2,1-10H3/t17-,18-/m0/s1
• InChIKey: ZPXGGPXIKSSFBQ-ROUUACIJSA-N
• XLogP: 4.87
• TPSA: 100.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate (CID 162381580) is tert-butyl (2S,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate is CN(C(=O)OC(C)(C)C)c1c(C#N)c(C#C[Si](C)(C)C)nn1[C@H]1C[C@@H](CF)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?

The InChIKey is ZPXGGPXIKSSFBQ-ROUUACIJSA-N. The full InChI is InChI=1S/C25H38FN5O4Si/c1-24(2,3)34-22(32)29(7)21-19(15-27)20(11-12-36(8,9)10)28-31(21)18-13-17(14-26)30(16-18)23(33)35-25(4,5)6/h17-18H,13-14,16H2,1-10H3/t17-,18-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 519.69 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162381580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).