[(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)ethyl]-4-pyridinyl]-3,5-dimethylpiperidin-4-yl]oxy-tert-butyl-dimethylsilane

C25H37BrFN3OSi — CID 147171809

About [(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)ethyl]-4-pyridinyl]-3,5-dimethylpiperidin-4-yl]oxy-tert-butyl-dimethylsilane

[(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)ethyl]-4-pyridinyl]-3,5-dimethylpiperidin-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 147171809) has the molecular formula C25H37BrFN3OSi and a molecular weight of 522.58 g/mol. Its IUPAC name is [(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)ethyl]-4-pyridinyl]-3,5-dimethylpiperidin-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)ethyl]-4-pyridinyl]-3,5-dimethylpiperidin-4-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 147171809
• Molecular Formula: C25H37BrFN3OSi
• Molecular Weight: 522.58 g/mol
• Exact Mass: 521.19
• IUPAC Name: [(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)ethyl]-4-pyridinyl]-3,5-dimethylpiperidin-4-yl]oxy-tert-butyl-dimethylsilane
• SMILES: C[C@@H]1CN(c2ccncc2CCc2ccc(F)c(Br)n2)C[C@H](C)C1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H37BrFN3OSi/c1-17-15-30(16-18(2)23(17)31-32(6,7)25(3,4)5)22-12-13-28-14-19(22)8-9-20-10-11-21(27)24(26)29-20/h10-14,17-18,23H,8-9,15-16H2,1-7H3/t17-,18+,23?
• InChIKey: BXWAXPWUJARCFN-NHJWOMDBSA-N
• XLogP: 6.65
• TPSA: 38.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
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 [(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)ethyl]-4-pyridinyl]-3,5-dimethylpiperidin-4-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)ethyl]-4-pyridinyl]-3,5-dimethylpiperidin-4-yl]oxy-tert-butyl-dimethylsilane (CID 147171809) is [(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)ethyl]-4-pyridinyl]-3,5-dimethylpiperidin-4-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)ethyl]-4-pyridinyl]-3,5-dimethylpiperidin-4-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)ethyl]-4-pyridinyl]-3,5-dimethylpiperidin-4-yl]oxy-tert-butyl-dimethylsilane is C[C@@H]1CN(c2ccncc2CCc2ccc(F)c(Br)n2)C[C@H](C)C1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)ethyl]-4-pyridinyl]-3,5-dimethylpiperidin-4-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is BXWAXPWUJARCFN-NHJWOMDBSA-N. The full InChI is InChI=1S/C25H37BrFN3OSi/c1-17-15-30(16-18(2)23(17)31-32(6,7)25(3,4)5)22-12-13-28-14-19(22)8-9-20-10-11-21(27)24(26)29-20/h10-14,17-18,23H,8-9,15-16H2,1-7H3/t17-,18+,23?.

What are the key properties of [(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)ethyl]-4-pyridinyl]-3,5-dimethylpiperidin-4-yl]oxy-tert-butyl-dimethylsilane?

[(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)ethyl]-4-pyridinyl]-3,5-dimethylpiperidin-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 522.58 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)ethyl]-4-pyridinyl]-3,5-dimethylpiperidin-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 147171809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).