tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)propan-2-yl]-N-[1-[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]propan-2-yl]carbamate

C36H50ClFN4O4Si — CID 123565840

About tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)propan-2-yl]-N-[1-[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]propan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)propan-2-yl]-N-[1-[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]propan-2-yl]carbamate (PubChem CID 123565840) has the molecular formula C36H50ClFN4O4Si and a molecular weight of 685.36 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)propan-2-yl]-N-[1-[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)propan-2-yl]-N-[1-[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]propan-2-yl]carbamate
• PubChem CID: 123565840
• Molecular Formula: C36H50ClFN4O4Si
• Molecular Weight: 685.36 g/mol
• Exact Mass: 684.33
• IUPAC Name: tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)propan-2-yl]-N-[1-[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]propan-2-yl]carbamate
• SMILES: CC(Cc1ccc(C(=O)N(C)Cc2cccnc2F)cc1)N(C(=O)OC(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)c1ccc(Cl)nc1
• InChI: InChI=1S/C36H50ClFN4O4Si/c1-24(21-26-14-16-27(17-15-26)33(43)41(9)23-29-13-12-20-39-32(29)38)42(34(44)45-35(3,4)5)25(2)31(28-18-19-30(37)40-22-28)46-47(10,11)36(6,7)8/h12-20,22,24-25,31H,21,23H2,1-11H3
• InChIKey: HJZHVZLERFIGLY-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 84.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.36
LogP ≤ 5	8.86
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 N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)propan-2-yl]-N-[1-[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)propan-2-yl]-N-[1-[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]propan-2-yl]carbamate (CID 123565840) is tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)propan-2-yl]-N-[1-[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]propan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)propan-2-yl]-N-[1-[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]propan-2-yl]carbamate is CC(Cc1ccc(C(=O)N(C)Cc2cccnc2F)cc1)N(C(=O)OC(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)c1ccc(Cl)nc1.

What is the InChIKey of tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)propan-2-yl]-N-[1-[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]propan-2-yl]carbamate?

The InChIKey is HJZHVZLERFIGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50ClFN4O4Si/c1-24(21-26-14-16-27(17-15-26)33(43)41(9)23-29-13-12-20-39-32(29)38)42(34(44)45-35(3,4)5)25(2)31(28-18-19-30(37)40-22-28)46-47(10,11)36(6,7)8/h12-20,22,24-25,31H,21,23H2,1-11H3.

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

tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)propan-2-yl]-N-[1-[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]propan-2-yl]carbamate has a molecular weight of 685.36 g/mol, XLogP of 8.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)propan-2-yl]-N-[1-[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 123565840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).