S-[(2S,6R)-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2,6-dimethylcyclohexyl] ethanethioate

C₂₈H₂₇F₃N₂O₂S — CID 159410869

About S-[(2S,6R)-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2,6-dimethylcyclohexyl] ethanethioate

S-[(2S,6R)-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2,6-dimethylcyclohexyl] ethanethioate (PubChem CID 159410869) has the molecular formula C₂₈H₂₇F₃N₂O₂S and a molecular weight of 512.60 g/mol. Its IUPAC name is S-[(2S,6R)-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2,6-dimethylcyclohexyl] ethanethioate.

Molecular Properties

• Compound Name: S-[(2S,6R)-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2,6-dimethylcyclohexyl] ethanethioate
• PubChem CID: 159410869
• Molecular Formula: C₂₈H₂₇F₃N₂O₂S
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.17
• IUPAC Name: S-[(2S,6R)-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2,6-dimethylcyclohexyl] ethanethioate
• SMILES: CC(=O)SC1[C@H](C)CC(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
• InChI: InChI=1S/C28H27F3N2O2S/c1-15-11-18(12-16(2)28(15)36-17(3)34)20-9-10-32-14-19(20)13-25(35)24-8-7-23(31)27(33-24)26-21(29)5-4-6-22(26)30/h4-10,14-16,18,28H,11-13H2,1-3H3/t15-,16+,18?,28?
• InChIKey: LOOFYKUGQWSGPV-CCZKCVOCSA-N
• XLogP: 6.78
• TPSA: 59.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[(2S,6R)-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2,6-dimethylcyclohexyl] ethanethioate?

The IUPAC name of S-[(2S,6R)-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2,6-dimethylcyclohexyl] ethanethioate (CID 159410869) is S-[(2S,6R)-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2,6-dimethylcyclohexyl] ethanethioate.

What is the SMILES notation for S-[(2S,6R)-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2,6-dimethylcyclohexyl] ethanethioate?

The canonical SMILES for S-[(2S,6R)-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2,6-dimethylcyclohexyl] ethanethioate is CC(=O)SC1[C@H](C)CC(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C.

What is the InChIKey of S-[(2S,6R)-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2,6-dimethylcyclohexyl] ethanethioate?

The InChIKey is LOOFYKUGQWSGPV-CCZKCVOCSA-N. The full InChI is InChI=1S/C28H27F3N2O2S/c1-15-11-18(12-16(2)28(15)36-17(3)34)20-9-10-32-14-19(20)13-25(35)24-8-7-23(31)27(33-24)26-21(29)5-4-6-22(26)30/h4-10,14-16,18,28H,11-13H2,1-3H3/t15-,16+,18?,28?.

What are the key properties of S-[(2S,6R)-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2,6-dimethylcyclohexyl] ethanethioate?

S-[(2S,6R)-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2,6-dimethylcyclohexyl] ethanethioate has a molecular weight of 512.60 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(2S,6R)-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2,6-dimethylcyclohexyl] ethanethioate is sourced from PubChem (CID 159410869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159410869 — identifiers, structure, computed properties (public domain)

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