(4S)-5-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-4-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]-2-methylpentane-2-sulfinamide

C27H30BrF2N3O2SSi — CID 171720284

About (4S)-5-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-4-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]-2-methylpentane-2-sulfinamide

(4S)-5-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-4-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]-2-methylpentane-2-sulfinamide (PubChem CID 171720284) has the molecular formula C27H30BrF2N3O2SSi and a molecular weight of 606.61 g/mol. Its IUPAC name is (4S)-5-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-4-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]-2-methylpentane-2-sulfinamide.

Molecular Properties

• Compound Name: (4S)-5-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-4-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]-2-methylpentane-2-sulfinamide
• PubChem CID: 171720284
• Molecular Formula: C27H30BrF2N3O2SSi
• Molecular Weight: 606.61 g/mol
• Exact Mass: 605.10
• IUPAC Name: (4S)-5-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-4-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]-2-methylpentane-2-sulfinamide
• SMILES: CC(C)(C[C@H](Cc1nc(Br)cc([Si](C)(C)C)c1F)c1ccccc1-c1noc2cc(F)ccc12)S(N)=O
• InChI: InChI=1S/C27H30BrF2N3O2SSi/c1-27(2,36(31)34)15-16(12-21-25(30)23(37(3,4)5)14-24(28)32-21)18-8-6-7-9-19(18)26-20-11-10-17(29)13-22(20)35-33-26/h6-11,13-14,16H,12,15,31H2,1-5H3/t16-,36?/m0/s1
• InChIKey: XXULKDZODMJWFL-YVWFHNOASA-N
• XLogP: 6.59
• TPSA: 82.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (4S)-5-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-4-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]-2-methylpentane-2-sulfinamide?

The IUPAC name of (4S)-5-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-4-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]-2-methylpentane-2-sulfinamide (CID 171720284) is (4S)-5-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-4-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]-2-methylpentane-2-sulfinamide.

What is the SMILES notation for (4S)-5-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-4-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]-2-methylpentane-2-sulfinamide?

The canonical SMILES for (4S)-5-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-4-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]-2-methylpentane-2-sulfinamide is CC(C)(C[C@H](Cc1nc(Br)cc([Si](C)(C)C)c1F)c1ccccc1-c1noc2cc(F)ccc12)S(N)=O.

What is the InChIKey of (4S)-5-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-4-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]-2-methylpentane-2-sulfinamide?

The InChIKey is XXULKDZODMJWFL-YVWFHNOASA-N. The full InChI is InChI=1S/C27H30BrF2N3O2SSi/c1-27(2,36(31)34)15-16(12-21-25(30)23(37(3,4)5)14-24(28)32-21)18-8-6-7-9-19(18)26-20-11-10-17(29)13-22(20)35-33-26/h6-11,13-14,16H,12,15,31H2,1-5H3/t16-,36?/m0/s1.

What are the key properties of (4S)-5-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-4-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]-2-methylpentane-2-sulfinamide?

(4S)-5-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-4-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]-2-methylpentane-2-sulfinamide has a molecular weight of 606.61 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-4-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]-2-methylpentane-2-sulfinamide is sourced from PubChem (CID 171720284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).