2-(2,6-difluorophenyl)-1-[13-(6-fluoro-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone

C25H17F3N2OS — CID 58164899

About 2-(2,6-difluorophenyl)-1-[13-(6-fluoro-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone

2-(2,6-difluorophenyl)-1-[13-(6-fluoro-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone (PubChem CID 58164899) has the molecular formula C25H17F3N2OS and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[13-(6-fluoro-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-1-[13-(6-fluoro-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
• PubChem CID: 58164899
• Molecular Formula: C25H17F3N2OS
• Molecular Weight: 450.49 g/mol
• Exact Mass: 450.10
• IUPAC Name: 2-(2,6-difluorophenyl)-1-[13-(6-fluoro-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
• SMILES: O=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3ccc(F)nc3)ccc1CCC2
• InChI: InChI=1S/C25H17F3N2OS/c26-19-4-2-5-20(27)18(19)12-22(31)25-30-21-6-1-3-14-7-8-15(11-17(14)24(21)32-25)16-9-10-23(28)29-13-16/h2,4-5,7-11,13H,1,3,6,12H2
• InChIKey: SSCQQEIDIMINLZ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 42.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.49
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[13-(6-fluoro-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone?

The IUPAC name of 2-(2,6-difluorophenyl)-1-[13-(6-fluoro-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone (CID 58164899) is 2-(2,6-difluorophenyl)-1-[13-(6-fluoro-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone.

What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[13-(6-fluoro-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone?

The canonical SMILES for 2-(2,6-difluorophenyl)-1-[13-(6-fluoro-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone is O=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3ccc(F)nc3)ccc1CCC2.

What is the InChIKey of 2-(2,6-difluorophenyl)-1-[13-(6-fluoro-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone?

The InChIKey is SSCQQEIDIMINLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2OS/c26-19-4-2-5-20(27)18(19)12-22(31)25-30-21-6-1-3-14-7-8-15(11-17(14)24(21)32-25)16-9-10-23(28)29-13-16/h2,4-5,7-11,13H,1,3,6,12H2.

What are the key properties of 2-(2,6-difluorophenyl)-1-[13-(6-fluoro-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone?

2-(2,6-difluorophenyl)-1-[13-(6-fluoro-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone has a molecular weight of 450.49 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-1-[13-(6-fluoro-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone is sourced from PubChem (CID 58164899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).