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

C25H37F2N5O4Si — CID 164780137

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

tert-butyl (2R,4S)-2-(difluoromethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 164780137) has the molecular formula C25H37F2N5O4Si and a molecular weight of 537.68 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-(difluoromethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-2-(difluoromethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 164780137
• Molecular Formula: C25H37F2N5O4Si
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.26
• IUPAC Name: tert-butyl (2R,4S)-2-(difluoromethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate
• SMILES: [C-]#[N+]c1c(C#C[Si](C)(C)C)nn([C@H]2C[C@H](C(F)F)N(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H37F2N5O4Si/c1-24(2,3)35-22(33)30(8)21-19(28-7)17(12-13-37(9,10)11)29-32(21)16-14-18(20(26)27)31(15-16)23(34)36-25(4,5)6/h16,18,20H,14-15H2,1-6,8-11H3/t16-,18+/m0/s1
• InChIKey: NUGSIZSUWWSJAW-FUHWJXTLSA-N
• XLogP: 5.85
• TPSA: 81.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 (2R,4S)-2-(difluoromethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4S)-2-(difluoromethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 164780137) is tert-butyl (2R,4S)-2-(difluoromethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2R,4S)-2-(difluoromethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate is [C-]#[N+]c1c(C#C[Si](C)(C)C)nn([C@H]2C[C@H](C(F)F)N(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C.

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

The InChIKey is NUGSIZSUWWSJAW-FUHWJXTLSA-N. The full InChI is InChI=1S/C25H37F2N5O4Si/c1-24(2,3)35-22(33)30(8)21-19(28-7)17(12-13-37(9,10)11)29-32(21)16-14-18(20(26)27)31(15-16)23(34)36-25(4,5)6/h16,18,20H,14-15H2,1-6,8-11H3/t16-,18+/m0/s1.

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

tert-butyl (2R,4S)-2-(difluoromethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 537.68 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-2-(difluoromethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164780137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).