1-[13-(6-amino-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]-2-(2,6-difluorophenyl)ethanone;5-[4-[2-(2,6-difluorophenyl)acetyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]-1H-pyridin-2-one;2-(2,6-difluorophenyl)-1-[13-(2-fluoro-4-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;2-(2,6-difluorophenyl)-1-[13-(2-methoxy-4-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone;hydrochloride

C126H92ClF12N11O7S5 — CID 158638009

About 1-[13-(6-amino-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]-2-(2,6-difluorophenyl)ethanone;5-[4-[2-(2,6-difluorophenyl)acetyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]-1H-pyridin-2-one;2-(2,6-difluorophenyl)-1-[13-(2-fluoro-4-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;2-(2,6-difluorophenyl)-1-[13-(2-methoxy-4-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone;hydrochloride

1-[13-(6-amino-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]-2-(2,6-difluorophenyl)ethanone;5-[4-[2-(2,6-difluorophenyl)acetyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]-1H-pyridin-2-one;2-(2,6-difluorophenyl)-1-[13-(2-fluoro-4-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;2-(2,6-difluorophenyl)-1-[13-(2-methoxy-4-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone;hydrochloride (PubChem CID 158638009) has the molecular formula C126H92ClF12N11O7S5 and a molecular weight of 2295.96 g/mol. Its IUPAC name is 1-[13-(6-amino-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]-2-(2,6-difluorophenyl)ethanone;5-[4-[2-(2,6-difluorophenyl)acetyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]-1H-pyridin-2-one;2-(2,6-difluorophenyl)-1-[13-(2-fluoro-4-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;2-(2,6-difluorophenyl)-1-[13-(2-methoxy-4-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone;hydrochloride.

Molecular Properties

• Compound Name: 1-[13-(6-amino-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]-2-(2,6-difluorophenyl)ethanone;5-[4-[2-(2,6-difluorophenyl)acetyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]-1H-pyridin-2-one;2-(2,6-difluorophenyl)-1-[13-(2-fluoro-4-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;2-(2,6-difluorophenyl)-1-[13-(2-methoxy-4-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone;hydrochloride
• PubChem CID: 158638009
• Molecular Formula: C126H92ClF12N11O7S5
• Molecular Weight: 2295.96 g/mol
• Exact Mass: 2293.53
• IUPAC Name: 1-[13-(6-amino-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]-2-(2,6-difluorophenyl)ethanone;5-[4-[2-(2,6-difluorophenyl)acetyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]-1H-pyridin-2-one;2-(2,6-difluorophenyl)-1-[13-(2-fluoro-4-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;2-(2,6-difluorophenyl)-1-[13-(2-methoxy-4-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone;hydrochloride
• SMILES: COc1cc(-c2ccc3c(c2)-c2sc(C(=O)Cc4c(F)cccc4F)nc2CCC3)ccn1.Cl.Nc1ccc(-c2ccc3c(c2)-c2sc(C(=O)Cc4c(F)cccc4F)nc2CCC3)cn1.O=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3ccc(=O)[nH]c3)ccc1CCC2.O=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3ccc(F)nc3)ccc1CCC2.O=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3ccnc(F)c3)ccc1CCC2
• InChI: InChI=1S/C26H20F2N2O2S.2C25H17F3N2OS.C25H19F2N3OS.C25H18F2N2O2S.ClH/c1-32-24-13-17(10-11-29-24)16-9-8-15-4-2-7-22-25(18(15)12-16)33-26(30-22)23(31)14-19-20(27)5-3-6-21(19)28;26-19-4-2-5-20(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;26-19-4-2-5-20(27)18(19)13-22(31)25-30-21-6-1-3-14-7-8-15(11-17(14)24(21)32-25)16-9-10-29-23(28)12-16;26-19-4-2-5-20(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;26-19-4-2-5-20(27)18(19)12-22(30)25-29-21-6-1-3-14-7-8-15(11-17(14)24(21)32-25)16-9-10-23(31)28-13-16;/h3,5-6,8-13H,2,4,7,14H2,1H3;2,4-5,7-11,13H,1,3,6,12H2;2,4-5,7-12H,1,3,6,13H2;2,4-5,7-11,13H,1,3,6,12H2,(H2,28,29);2,4-5,7-11,13H,1,3,6,12H2,(H,28,31);1H
• InChIKey: OVZCPHGVEYGWID-UHFFFAOYSA-N
• XLogP: 29.91
• TPSA: 269.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2295.96
LogP ≤ 5	29.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[13-(6-amino-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]-2-(2,6-difluorophenyl)ethanone;5-[4-[2-(2,6-difluorophenyl)acetyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]-1H-pyridin-2-one;2-(2,6-difluorophenyl)-1-[13-(2-fluoro-4-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;2-(2,6-difluorophenyl)-1-[13-(2-methoxy-4-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone;hydrochloride (CID 158638009) is 1-[13-(6-amino-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]-2-(2,6-difluorophenyl)ethanone;5-[4-[2-(2,6-difluorophenyl)acetyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]-1H-pyridin-2-one;2-(2,6-difluorophenyl)-1-[13-(2-fluoro-4-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;2-(2,6-difluorophenyl)-1-[13-(2-methoxy-4-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone;hydrochloride.

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

The canonical SMILES for 1-[13-(6-amino-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]-2-(2,6-difluorophenyl)ethanone;5-[4-[2-(2,6-difluorophenyl)acetyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]-1H-pyridin-2-one;2-(2,6-difluorophenyl)-1-[13-(2-fluoro-4-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;2-(2,6-difluorophenyl)-1-[13-(2-methoxy-4-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone;hydrochloride is COc1cc(-c2ccc3c(c2)-c2sc(C(=O)Cc4c(F)cccc4F)nc2CCC3)ccn1.Cl.Nc1ccc(-c2ccc3c(c2)-c2sc(C(=O)Cc4c(F)cccc4F)nc2CCC3)cn1.O=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3ccc(=O)[nH]c3)ccc1CCC2.O=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3ccc(F)nc3)ccc1CCC2.O=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3ccnc(F)c3)ccc1CCC2.

What is the InChIKey of 1-[13-(6-amino-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]-2-(2,6-difluorophenyl)ethanone;5-[4-[2-(2,6-difluorophenyl)acetyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]-1H-pyridin-2-one;2-(2,6-difluorophenyl)-1-[13-(2-fluoro-4-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;2-(2,6-difluorophenyl)-1-[13-(2-methoxy-4-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone;hydrochloride?

The InChIKey is OVZCPHGVEYGWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O2S.2C25H17F3N2OS.C25H19F2N3OS.C25H18F2N2O2S.ClH/c1-32-24-13-17(10-11-29-24)16-9-8-15-4-2-7-22-25(18(15)12-16)33-26(30-22)23(31)14-19-20(27)5-3-6-21(19)28;26-19-4-2-5-20(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;26-19-4-2-5-20(27)18(19)13-22(31)25-30-21-6-1-3-14-7-8-15(11-17(14)24(21)32-25)16-9-10-29-23(28)12-16;26-19-4-2-5-20(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;26-19-4-2-5-20(27)18(19)12-22(30)25-29-21-6-1-3-14-7-8-15(11-17(14)24(21)32-25)16-9-10-23(31)28-13-16;/h3,5-6,8-13H,2,4,7,14H2,1H3;2,4-5,7-11,13H,1,3,6,12H2;2,4-5,7-12H,1,3,6,13H2;2,4-5,7-11,13H,1,3,6,12H2,(H2,28,29);2,4-5,7-11,13H,1,3,6,12H2,(H,28,31);1H.

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

1-[13-(6-amino-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]-2-(2,6-difluorophenyl)ethanone;5-[4-[2-(2,6-difluorophenyl)acetyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]-1H-pyridin-2-one;2-(2,6-difluorophenyl)-1-[13-(2-fluoro-4-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;2-(2,6-difluorophenyl)-1-[13-(2-methoxy-4-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone;hydrochloride has a molecular weight of 2295.96 g/mol, XLogP of 29.91, 21 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[13-(6-amino-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]-2-(2,6-difluorophenyl)ethanone;5-[4-[2-(2,6-difluorophenyl)acetyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]-1H-pyridin-2-one;2-(2,6-difluorophenyl)-1-[13-(2-fluoro-4-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;2-(2,6-difluorophenyl)-1-[13-(2-methoxy-4-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone;hydrochloride is sourced from PubChem (CID 158638009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).