2-[(3R)-5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[3-[(2,6-difluorophenyl)methyl]-3-azabicyclo[4.1.0]heptan-1-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone

C121H109F10N15O6S — CID 161234764

About 2-[(3R)-5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[3-[(2,6-difluorophenyl)methyl]-3-azabicyclo[4.1.0]heptan-1-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone

2-[(3R)-5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[3-[(2,6-difluorophenyl)methyl]-3-azabicyclo[4.1.0]heptan-1-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone (PubChem CID 161234764) has the molecular formula C121H109F10N15O6S and a molecular weight of 2091.35 g/mol. Its IUPAC name is 2-[(3R)-5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[3-[(2,6-difluorophenyl)methyl]-3-azabicyclo[4.1.0]heptan-1-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(3R)-5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[3-[(2,6-difluorophenyl)methyl]-3-azabicyclo[4.1.0]heptan-1-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone
• PubChem CID: 161234764
• Molecular Formula: C121H109F10N15O6S
• Molecular Weight: 2091.35 g/mol
• Exact Mass: 2089.82
• IUPAC Name: 2-[(3R)-5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[3-[(2,6-difluorophenyl)methyl]-3-azabicyclo[4.1.0]heptan-1-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone
• SMILES: COc1cccc(F)c1CN1C[C@@H](C)C[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nc(C)sc4c2)=NC3)C1.COc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4nccn4c2)=NC3)CC(F)(F)C1.O=C(CC12CC1CCN(Cc1c(F)cccc1F)C2)c1ccc2c(c1)C(c1ccc3nccn3c1)=NC2.O=C(C[C@H]1CN(Cc2c(F)cccc2F)CC(F)(F)C1)c1ccc2c(c1)C(c1ccc3nccn3c1)=NC2
• InChI: InChI=1S/C32H32FN3O2S.C30H27F3N4O2.C30H26F2N4O.C29H24F4N4O/c1-19-11-21(17-36(16-19)18-26-27(33)5-4-6-30(26)38-3)12-29(37)22-7-8-24-15-34-32(25(24)13-22)23-9-10-28-31(14-23)39-20(2)35-28;1-39-27-4-2-3-25(31)24(27)17-36-15-19(13-30(32,33)18-36)11-26(38)20-5-6-21-14-35-29(23(21)12-20)22-7-8-28-34-9-10-37(28)16-22;31-25-2-1-3-26(32)24(25)17-35-10-8-22-13-30(22,18-35)14-27(37)19-4-5-20-15-34-29(23(20)12-19)21-6-7-28-33-9-11-36(28)16-21;30-24-2-1-3-25(31)23(24)16-36-14-18(12-29(32,33)17-36)10-26(38)19-4-5-20-13-35-28(22(20)11-19)21-6-7-27-34-8-9-37(27)15-21/h4-10,13-14,19,21H,11-12,15-18H2,1-3H3;2-10,12,16,19H,11,13-15,17-18H2,1H3;1-7,9,11-12,16,22H,8,10,13-15,17-18H2;1-9,11,15,18H,10,12-14,16-17H2/t19-,21-;19-;;18-/m01.1/s1
• InChIKey: UZFNNJANEUYKCR-FKBWELIISA-N
• XLogP: 23.54
• TPSA: 213.93 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2091.35
LogP ≤ 5	23.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[3-[(2,6-difluorophenyl)methyl]-3-azabicyclo[4.1.0]heptan-1-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone?

The IUPAC name of 2-[(3R)-5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[3-[(2,6-difluorophenyl)methyl]-3-azabicyclo[4.1.0]heptan-1-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone (CID 161234764) is 2-[(3R)-5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[3-[(2,6-difluorophenyl)methyl]-3-azabicyclo[4.1.0]heptan-1-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone.

What is the SMILES notation for 2-[(3R)-5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[3-[(2,6-difluorophenyl)methyl]-3-azabicyclo[4.1.0]heptan-1-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone?

The canonical SMILES for 2-[(3R)-5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[3-[(2,6-difluorophenyl)methyl]-3-azabicyclo[4.1.0]heptan-1-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone is COc1cccc(F)c1CN1C[C@@H](C)C[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nc(C)sc4c2)=NC3)C1.COc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4nccn4c2)=NC3)CC(F)(F)C1.O=C(CC12CC1CCN(Cc1c(F)cccc1F)C2)c1ccc2c(c1)C(c1ccc3nccn3c1)=NC2.O=C(C[C@H]1CN(Cc2c(F)cccc2F)CC(F)(F)C1)c1ccc2c(c1)C(c1ccc3nccn3c1)=NC2.

What is the InChIKey of 2-[(3R)-5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[3-[(2,6-difluorophenyl)methyl]-3-azabicyclo[4.1.0]heptan-1-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone?

The InChIKey is UZFNNJANEUYKCR-FKBWELIISA-N. The full InChI is InChI=1S/C32H32FN3O2S.C30H27F3N4O2.C30H26F2N4O.C29H24F4N4O/c1-19-11-21(17-36(16-19)18-26-27(33)5-4-6-30(26)38-3)12-29(37)22-7-8-24-15-34-32(25(24)13-22)23-9-10-28-31(14-23)39-20(2)35-28;1-39-27-4-2-3-25(31)24(27)17-36-15-19(13-30(32,33)18-36)11-26(38)20-5-6-21-14-35-29(23(21)12-20)22-7-8-28-34-9-10-37(28)16-22;31-25-2-1-3-26(32)24(25)17-35-10-8-22-13-30(22,18-35)14-27(37)19-4-5-20-15-34-29(23(20)12-19)21-6-7-28-33-9-11-36(28)16-21;30-24-2-1-3-25(31)23(24)16-36-14-18(12-29(32,33)17-36)10-26(38)19-4-5-20-13-35-28(22(20)11-19)21-6-7-27-34-8-9-37(27)15-21/h4-10,13-14,19,21H,11-12,15-18H2,1-3H3;2-10,12,16,19H,11,13-15,17-18H2,1H3;1-7,9,11-12,16,22H,8,10,13-15,17-18H2;1-9,11,15,18H,10,12-14,16-17H2/t19-,21-;19-;;18-/m01.1/s1.

What are the key properties of 2-[(3R)-5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[3-[(2,6-difluorophenyl)methyl]-3-azabicyclo[4.1.0]heptan-1-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone?

2-[(3R)-5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[3-[(2,6-difluorophenyl)methyl]-3-azabicyclo[4.1.0]heptan-1-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone has a molecular weight of 2091.35 g/mol, XLogP of 23.54, 26 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[3-[(2,6-difluorophenyl)methyl]-3-azabicyclo[4.1.0]heptan-1-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone is sourced from PubChem (CID 161234764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).