1-[2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-6-methyl-1-oxo-1λ6-thia-2-azacyclohexene-6-carbonitrile

C20H32BrFN4OSSi — CID 140852913

IUPAC1-[2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-6-methyl-1-oxo-1λ6-thia-2-azacyclohexene-6-carbonitrile
SMILESCC[Si](CC)(CC)c1cc(Br)nc(C(C)(N)CS2(=O)=NCCCC2(C)C#N)c1F
InChIInChI=1S/C20H32BrFN4OSSi/c1-6-29(7-2,8-3)15-12-16(21)26-18(17(15)22)20(5,24)14-28(27)19(4,13-23)10-9-11-25-28/h12H,6-11,14,24H2,1-5H3
InChIKeyHGFHPRKPQBJXEI-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.42
Rot. Bonds7

About 1-[2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-6-methyl-1-oxo-1λ6-thia-2-azacyclohexene-6-carbonitrile

1-[2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-6-methyl-1-oxo-1λ6-thia-2-azacyclohexene-6-carbonitrile (PubChem CID 140852913) has the molecular formula C20H32BrFN4OSSi and a molecular weight of 503.56 g/mol. Its IUPAC name is 1-[2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-6-methyl-1-oxo-1λ6-thia-2-azacyclohexene-6-carbonitrile.

Molecular Properties

Compound Name1-[2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-6-methyl-1-oxo-1λ6-thia-2-azacyclohexene-6-carbonitrile
PubChem CID140852913
Molecular FormulaC20H32BrFN4OSSi
Molecular Weight503.56 g/mol
Exact Mass502.12
IUPAC Name1-[2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-6-methyl-1-oxo-1λ6-thia-2-azacyclohexene-6-carbonitrile
SMILESCC[Si](CC)(CC)c1cc(Br)nc(C(C)(N)CS2(=O)=NCCCC2(C)C#N)c1F
InChIInChI=1S/C20H32BrFN4OSSi/c1-6-29(7-2,8-3)15-12-16(21)26-18(17(15)22)20(5,24)14-28(27)19(4,13-23)10-9-11-25-28/h12H,6-11,14,24H2,1-5H3
InChIKeyHGFHPRKPQBJXEI-UHFFFAOYSA-N
XLogP4.42
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-6-methyl-1-oxo-1λ6-thia-2-azacyclohexene-6-carbonitrile?
The IUPAC name of 1-[2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-6-methyl-1-oxo-1λ6-thia-2-azacyclohexene-6-carbonitrile (CID 140852913) is 1-[2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-6-methyl-1-oxo-1λ6-thia-2-azacyclohexene-6-carbonitrile.
What is the SMILES notation for 1-[2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-6-methyl-1-oxo-1λ6-thia-2-azacyclohexene-6-carbonitrile?
The canonical SMILES for 1-[2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-6-methyl-1-oxo-1λ6-thia-2-azacyclohexene-6-carbonitrile is CC[Si](CC)(CC)c1cc(Br)nc(C(C)(N)CS2(=O)=NCCCC2(C)C#N)c1F.
What is the InChIKey of 1-[2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-6-methyl-1-oxo-1λ6-thia-2-azacyclohexene-6-carbonitrile?
The InChIKey is HGFHPRKPQBJXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrFN4OSSi/c1-6-29(7-2,8-3)15-12-16(21)26-18(17(15)22)20(5,24)14-28(27)19(4,13-23)10-9-11-25-28/h12H,6-11,14,24H2,1-5H3.
What are the key properties of 1-[2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-6-methyl-1-oxo-1λ6-thia-2-azacyclohexene-6-carbonitrile?
1-[2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-6-methyl-1-oxo-1λ6-thia-2-azacyclohexene-6-carbonitrile has a molecular weight of 503.56 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-6-methyl-1-oxo-1λ6-thia-2-azacyclohexene-6-carbonitrile is sourced from PubChem (CID 140852913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).