tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

C37H50ClFN4O4Si — CID 123649402

About tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 123649402) has the molecular formula C37H50ClFN4O4Si and a molecular weight of 697.37 g/mol. Its IUPAC name is tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 123649402
• Molecular Formula: C37H50ClFN4O4Si
• Molecular Weight: 697.37 g/mol
• Exact Mass: 696.33
• IUPAC Name: tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
• SMILES: Cc1cc(CN(C)C(=O)c2ccc(CC3CCC(C(O[Si](C)(C)C(C)(C)C)c4ccc(Cl)nc4)N3C(=O)OC(C)(C)C)cc2)cnc1F
• InChI: InChI=1S/C37H50ClFN4O4Si/c1-24-19-26(21-41-33(24)39)23-42(8)34(44)27-13-11-25(12-14-27)20-29-16-17-30(43(29)35(45)46-36(2,3)4)32(28-15-18-31(38)40-22-28)47-48(9,10)37(5,6)7/h11-15,18-19,21-22,29-30,32H,16-17,20,23H2,1-10H3
• InChIKey: DRODLEQTXGPZNU-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 84.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.37
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (CID 123649402) is tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is Cc1cc(CN(C)C(=O)c2ccc(CC3CCC(C(O[Si](C)(C)C(C)(C)C)c4ccc(Cl)nc4)N3C(=O)OC(C)(C)C)cc2)cnc1F.

What is the InChIKey of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is DRODLEQTXGPZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50ClFN4O4Si/c1-24-19-26(21-41-33(24)39)23-42(8)34(44)27-13-11-25(12-14-27)20-29-16-17-30(43(29)35(45)46-36(2,3)4)32(28-15-18-31(38)40-22-28)47-48(9,10)37(5,6)7/h11-15,18-19,21-22,29-30,32H,16-17,20,23H2,1-10H3.

What are the key properties of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 697.37 g/mol, XLogP of 8.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123649402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).