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

C126H92F11N11O7S5 — CID 158180639

About 2-(2,6-difluorophenyl)-1-[13-(2-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-(2-methoxy-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-methoxy-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-pyridin-4-yl-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-pyrimidin-5-yl-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-(2-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-(2-methoxy-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-methoxy-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-pyridin-4-yl-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-pyrimidin-5-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone (PubChem CID 158180639) has the molecular formula C126H92F11N11O7S5 and a molecular weight of 2241.50 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[13-(2-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-(2-methoxy-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-methoxy-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-pyridin-4-yl-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-pyrimidin-5-yl-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-(2-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-(2-methoxy-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-methoxy-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-pyridin-4-yl-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-pyrimidin-5-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
• PubChem CID: 158180639
• Molecular Formula: C126H92F11N11O7S5
• Molecular Weight: 2241.50 g/mol
• Exact Mass: 2239.56
• IUPAC Name: 2-(2,6-difluorophenyl)-1-[13-(2-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-(2-methoxy-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-methoxy-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-pyridin-4-yl-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-pyrimidin-5-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
• SMILES: COc1ccc(-c2ccc3c(c2)-c2sc(C(=O)Cc4c(F)cccc4F)nc2CCC3)cn1.COc1ncccc1-c1ccc2c(c1)-c1sc(C(=O)Cc3c(F)cccc3F)nc1CCC2.O=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3cccnc3F)ccc1CCC2.O=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3ccncc3)ccc1CCC2.O=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3cncnc3)ccc1CCC2
• InChI: InChI=1S/2C26H20F2N2O2S.C25H17F3N2OS.C25H18F2N2OS.C24H17F2N3OS/c1-32-25-17(6-4-12-29-25)16-11-10-15-5-2-9-22-24(18(15)13-16)33-26(30-22)23(31)14-19-20(27)7-3-8-21(19)28;1-32-24-11-10-17(14-29-24)16-9-8-15-4-2-7-22-25(18(15)12-16)33-26(30-22)23(31)13-19-20(27)5-3-6-21(19)28;26-19-6-2-7-20(27)18(19)13-22(31)25-30-21-8-1-4-14-9-10-15(12-17(14)23(21)32-25)16-5-3-11-29-24(16)28;26-20-4-2-5-21(27)19(20)14-23(30)25-29-22-6-1-3-16-7-8-17(13-18(16)24(22)31-25)15-9-11-28-12-10-15;25-19-4-2-5-20(26)18(19)10-22(30)24-29-21-6-1-3-14-7-8-15(9-17(14)23(21)31-24)16-11-27-13-28-12-16/h3-4,6-8,10-13H,2,5,9,14H2,1H3;3,5-6,8-12,14H,2,4,7,13H2,1H3;2-3,5-7,9-12H,1,4,8,13H2;2,4-5,7-13H,1,3,6,14H2;2,4-5,7-9,11-13H,1,3,6,10H2
• InChIKey: FYNUPHVEVUEHHN-UHFFFAOYSA-N
• XLogP: 29.87
• TPSA: 245.60 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2241.50
LogP ≤ 5	29.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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-(2-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-(2-methoxy-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-methoxy-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-pyridin-4-yl-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-pyrimidin-5-yl-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-(2-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-(2-methoxy-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-methoxy-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-pyridin-4-yl-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-pyrimidin-5-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone (CID 158180639) is 2-(2,6-difluorophenyl)-1-[13-(2-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-(2-methoxy-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-methoxy-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-pyridin-4-yl-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-pyrimidin-5-yl-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-(2-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-(2-methoxy-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-methoxy-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-pyridin-4-yl-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-pyrimidin-5-yl-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-(2-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-(2-methoxy-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-methoxy-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-pyridin-4-yl-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-pyrimidin-5-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone is COc1ccc(-c2ccc3c(c2)-c2sc(C(=O)Cc4c(F)cccc4F)nc2CCC3)cn1.COc1ncccc1-c1ccc2c(c1)-c1sc(C(=O)Cc3c(F)cccc3F)nc1CCC2.O=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3cccnc3F)ccc1CCC2.O=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3ccncc3)ccc1CCC2.O=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3cncnc3)ccc1CCC2.

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

The InChIKey is FYNUPHVEVUEHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H20F2N2O2S.C25H17F3N2OS.C25H18F2N2OS.C24H17F2N3OS/c1-32-25-17(6-4-12-29-25)16-11-10-15-5-2-9-22-24(18(15)13-16)33-26(30-22)23(31)14-19-20(27)7-3-8-21(19)28;1-32-24-11-10-17(14-29-24)16-9-8-15-4-2-7-22-25(18(15)12-16)33-26(30-22)23(31)13-19-20(27)5-3-6-21(19)28;26-19-6-2-7-20(27)18(19)13-22(31)25-30-21-8-1-4-14-9-10-15(12-17(14)23(21)32-25)16-5-3-11-29-24(16)28;26-20-4-2-5-21(27)19(20)14-23(30)25-29-22-6-1-3-16-7-8-17(13-18(16)24(22)31-25)15-9-11-28-12-10-15;25-19-4-2-5-20(26)18(19)10-22(30)24-29-21-6-1-3-14-7-8-15(9-17(14)23(21)31-24)16-11-27-13-28-12-16/h3-4,6-8,10-13H,2,5,9,14H2,1H3;3,5-6,8-12,14H,2,4,7,13H2,1H3;2-3,5-7,9-12H,1,4,8,13H2;2,4-5,7-13H,1,3,6,14H2;2,4-5,7-9,11-13H,1,3,6,10H2.

What are the key properties of 2-(2,6-difluorophenyl)-1-[13-(2-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-(2-methoxy-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-methoxy-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-pyridin-4-yl-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-pyrimidin-5-yl-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-(2-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-(2-methoxy-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-methoxy-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-pyridin-4-yl-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-pyrimidin-5-yl-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 2241.50 g/mol, XLogP of 29.87, 22 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-1-[13-(2-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-(2-methoxy-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-methoxy-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-pyridin-4-yl-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-pyrimidin-5-yl-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 158180639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).