2-[(2R)-2-amino-2-(6-bromo-3-fluoro-2-pyridinyl)propyl]sulfonyl-2-methylpropanenitrile

C12H15BrFN3O2S — CID 86715739

IUPAC2-[(2R)-2-amino-2-(6-bromo-3-fluoro-2-pyridinyl)propyl]sulfonyl-2-methylpropanenitrile
SMILESCC(C)(C#N)S(=O)(=O)C[C@](C)(N)c1nc(Br)ccc1F
InChIInChI=1S/C12H15BrFN3O2S/c1-11(2,6-15)20(18,19)7-12(3,16)10-8(14)4-5-9(13)17-10/h4-5H,7,16H2,1-3H3/t12-/m0/s1
InChIKeyVYUCVYKCMYTEFX-LBPRGKRZSA-N
MW364.24 g/mol
LogP1.87
Rot. Bonds4

About 2-[(2R)-2-amino-2-(6-bromo-3-fluoro-2-pyridinyl)propyl]sulfonyl-2-methylpropanenitrile

2-[(2R)-2-amino-2-(6-bromo-3-fluoro-2-pyridinyl)propyl]sulfonyl-2-methylpropanenitrile (PubChem CID 86715739) has the molecular formula C12H15BrFN3O2S and a molecular weight of 364.24 g/mol. Its IUPAC name is 2-[(2R)-2-amino-2-(6-bromo-3-fluoro-2-pyridinyl)propyl]sulfonyl-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(2R)-2-amino-2-(6-bromo-3-fluoro-2-pyridinyl)propyl]sulfonyl-2-methylpropanenitrile
PubChem CID86715739
Molecular FormulaC12H15BrFN3O2S
Molecular Weight364.24 g/mol
Exact Mass363.01
IUPAC Name2-[(2R)-2-amino-2-(6-bromo-3-fluoro-2-pyridinyl)propyl]sulfonyl-2-methylpropanenitrile
SMILESCC(C)(C#N)S(=O)(=O)C[C@](C)(N)c1nc(Br)ccc1F
InChIInChI=1S/C12H15BrFN3O2S/c1-11(2,6-15)20(18,19)7-12(3,16)10-8(14)4-5-9(13)17-10/h4-5H,7,16H2,1-3H3/t12-/m0/s1
InChIKeyVYUCVYKCMYTEFX-LBPRGKRZSA-N
XLogP1.87
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-amino-2-(6-bromo-3-fluoro-2-pyridinyl)propyl]sulfonyl-2-methylpropanenitrile?
The IUPAC name of 2-[(2R)-2-amino-2-(6-bromo-3-fluoro-2-pyridinyl)propyl]sulfonyl-2-methylpropanenitrile (CID 86715739) is 2-[(2R)-2-amino-2-(6-bromo-3-fluoro-2-pyridinyl)propyl]sulfonyl-2-methylpropanenitrile.
What is the SMILES notation for 2-[(2R)-2-amino-2-(6-bromo-3-fluoro-2-pyridinyl)propyl]sulfonyl-2-methylpropanenitrile?
The canonical SMILES for 2-[(2R)-2-amino-2-(6-bromo-3-fluoro-2-pyridinyl)propyl]sulfonyl-2-methylpropanenitrile is CC(C)(C#N)S(=O)(=O)C[C@](C)(N)c1nc(Br)ccc1F.
What is the InChIKey of 2-[(2R)-2-amino-2-(6-bromo-3-fluoro-2-pyridinyl)propyl]sulfonyl-2-methylpropanenitrile?
The InChIKey is VYUCVYKCMYTEFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15BrFN3O2S/c1-11(2,6-15)20(18,19)7-12(3,16)10-8(14)4-5-9(13)17-10/h4-5H,7,16H2,1-3H3/t12-/m0/s1.
What are the key properties of 2-[(2R)-2-amino-2-(6-bromo-3-fluoro-2-pyridinyl)propyl]sulfonyl-2-methylpropanenitrile?
2-[(2R)-2-amino-2-(6-bromo-3-fluoro-2-pyridinyl)propyl]sulfonyl-2-methylpropanenitrile has a molecular weight of 364.24 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-amino-2-(6-bromo-3-fluoro-2-pyridinyl)propyl]sulfonyl-2-methylpropanenitrile is sourced from PubChem (CID 86715739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).