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

C20H34BrFN4O2SSi — CID 131747232

IUPAC2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-(2-hydroxyethyl)sulfonimidoyl]-2-methylpropanenitrile
SMILESCC[Si](CC)(CC)c1cc(Br)nc([C@@](C)(N)CS(=O)(=NCCO)C(C)(C)C#N)c1F
InChIInChI=1S/C20H34BrFN4O2SSi/c1-7-30(8-2,9-3)15-12-16(21)26-18(17(15)22)20(6,24)14-29(28,25-10-11-27)19(4,5)13-23/h12,27H,7-11,14,24H2,1-6H3/t20-,29?/m0/s1
InChIKeyFQLJYLIKPLFMFY-OORIHMLWSA-N
MW521.57 g/mol
LogP3.64
Rot. Bonds10

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

2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-(2-hydroxyethyl)sulfonimidoyl]-2-methylpropanenitrile (PubChem CID 131747232) has the molecular formula C20H34BrFN4O2SSi and a molecular weight of 521.57 g/mol. Its IUPAC name is 2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-(2-hydroxyethyl)sulfonimidoyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-(2-hydroxyethyl)sulfonimidoyl]-2-methylpropanenitrile
PubChem CID131747232
Molecular FormulaC20H34BrFN4O2SSi
Molecular Weight521.57 g/mol
Exact Mass520.13
IUPAC Name2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-(2-hydroxyethyl)sulfonimidoyl]-2-methylpropanenitrile
SMILESCC[Si](CC)(CC)c1cc(Br)nc([C@@](C)(N)CS(=O)(=NCCO)C(C)(C)C#N)c1F
InChIInChI=1S/C20H34BrFN4O2SSi/c1-7-30(8-2,9-3)15-12-16(21)26-18(17(15)22)20(6,24)14-29(28,25-10-11-27)19(4,5)13-23/h12,27H,7-11,14,24H2,1-6H3/t20-,29?/m0/s1
InChIKeyFQLJYLIKPLFMFY-OORIHMLWSA-N
XLogP3.64
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.64
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'}

Analyze 2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-(2-hydroxyethyl)sulfonimidoyl]-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2-hydroxyethyl)sulfonimidoyl]-2-methylpropanenitrile?
The IUPAC name of 2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-(2-hydroxyethyl)sulfonimidoyl]-2-methylpropanenitrile (CID 131747232) is 2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-(2-hydroxyethyl)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-(2-hydroxyethyl)sulfonimidoyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-(2-hydroxyethyl)sulfonimidoyl]-2-methylpropanenitrile is CC[Si](CC)(CC)c1cc(Br)nc([C@@](C)(N)CS(=O)(=NCCO)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-(2-hydroxyethyl)sulfonimidoyl]-2-methylpropanenitrile?
The InChIKey is FQLJYLIKPLFMFY-OORIHMLWSA-N. The full InChI is InChI=1S/C20H34BrFN4O2SSi/c1-7-30(8-2,9-3)15-12-16(21)26-18(17(15)22)20(6,24)14-29(28,25-10-11-27)19(4,5)13-23/h12,27H,7-11,14,24H2,1-6H3/t20-,29?/m0/s1.
What are the key properties of 2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-(2-hydroxyethyl)sulfonimidoyl]-2-methylpropanenitrile?
2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-(2-hydroxyethyl)sulfonimidoyl]-2-methylpropanenitrile has a molecular weight of 521.57 g/mol, XLogP of 3.64, 10 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-(2-hydroxyethyl)sulfonimidoyl]-2-methylpropanenitrile is sourced from PubChem (CID 131747232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).