2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]sulfonimidoyl]-2-methylpropanenitrile

C23H38BrFN4O2SSi — CID 140763527

IUPAC2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]sulfonimidoyl]-2-methylpropanenitrile
SMILESCC[Si](CC)(CC)c1cc(Br)nc([C@@](C)(N)C[S@@](=O)(=NCC2(CO)CC2)C(C)(C)C#N)c1F
InChIInChI=1S/C23H38BrFN4O2SSi/c1-7-33(8-2,9-3)17-12-18(24)29-20(19(17)25)22(6,27)16-32(31,21(4,5)13-26)28-14-23(15-30)10-11-23/h12,30H,7-11,14-16,27H2,1-6H3/t22-,32-/m0/s1
InChIKeyYGYSYAXUWZFNGG-ICACTRECSA-N
MW561.64 g/mol
LogP4.42
Rot. Bonds11

About 2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]sulfonimidoyl]-2-methylpropanenitrile

2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]sulfonimidoyl]-2-methylpropanenitrile (PubChem CID 140763527) has the molecular formula C23H38BrFN4O2SSi and a molecular weight of 561.64 g/mol. Its IUPAC name is 2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]sulfonimidoyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]sulfonimidoyl]-2-methylpropanenitrile
PubChem CID140763527
Molecular FormulaC23H38BrFN4O2SSi
Molecular Weight561.64 g/mol
Exact Mass560.17
IUPAC Name2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]sulfonimidoyl]-2-methylpropanenitrile
SMILESCC[Si](CC)(CC)c1cc(Br)nc([C@@](C)(N)C[S@@](=O)(=NCC2(CO)CC2)C(C)(C)C#N)c1F
InChIInChI=1S/C23H38BrFN4O2SSi/c1-7-33(8-2,9-3)17-12-18(24)29-20(19(17)25)22(6,27)16-32(31,21(4,5)13-26)28-14-23(15-30)10-11-23/h12,30H,7-11,14-16,27H2,1-6H3/t22-,32-/m0/s1
InChIKeyYGYSYAXUWZFNGG-ICACTRECSA-N
XLogP4.42
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]sulfonimidoyl]-2-methylpropanenitrile?
The IUPAC name of 2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]sulfonimidoyl]-2-methylpropanenitrile (CID 140763527) is 2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]sulfonimidoyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]sulfonimidoyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]sulfonimidoyl]-2-methylpropanenitrile is CC[Si](CC)(CC)c1cc(Br)nc([C@@](C)(N)C[S@@](=O)(=NCC2(CO)CC2)C(C)(C)C#N)c1F.
What is the InChIKey of 2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]sulfonimidoyl]-2-methylpropanenitrile?
The InChIKey is YGYSYAXUWZFNGG-ICACTRECSA-N. The full InChI is InChI=1S/C23H38BrFN4O2SSi/c1-7-33(8-2,9-3)17-12-18(24)29-20(19(17)25)22(6,27)16-32(31,21(4,5)13-26)28-14-23(15-30)10-11-23/h12,30H,7-11,14-16,27H2,1-6H3/t22-,32-/m0/s1.
What are the key properties of 2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]sulfonimidoyl]-2-methylpropanenitrile?
2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]sulfonimidoyl]-2-methylpropanenitrile has a molecular weight of 561.64 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]sulfonimidoyl]-2-methylpropanenitrile is sourced from PubChem (CID 140763527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).