2-[(3S)-1-[2-[2-(1,1-difluoroethyl)phenyl]ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone

C123H128F3N13O6 — CID 158348187

About 2-[(3S)-1-[2-[2-(1,1-difluoroethyl)phenyl]ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone

2-[(3S)-1-[2-[2-(1,1-difluoroethyl)phenyl]ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (PubChem CID 158348187) has the molecular formula C123H128F3N13O6 and a molecular weight of 1941.46 g/mol. Its IUPAC name is 2-[(3S)-1-[2-[2-(1,1-difluoroethyl)phenyl]ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(3S)-1-[2-[2-(1,1-difluoroethyl)phenyl]ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
• PubChem CID: 158348187
• Molecular Formula: C123H128F3N13O6
• Molecular Weight: 1941.46 g/mol
• Exact Mass: 1940.01
• IUPAC Name: 2-[(3S)-1-[2-[2-(1,1-difluoroethyl)phenyl]ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
• SMILES: COc1cccc(F)c1CN1C[C@@H]2C[C@@H](CC(=O)c3ccc4c(c3)C(c3ccc5nn(C)cc5c3)=NC4)[C@H]1C2.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(CC(=O)c5ccccc5C)C4)cc32)ccn1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(CCc5ccccc5C(C)(F)F)C4)cc32)ccn1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(CCc5ccccc5C)C4)cc32)ccn1
• InChI: InChI=1S/C32H31FN4O2.C31H33F2N3O.C30H31N3O2.C30H33N3O/c1-36-17-24-12-21(8-9-28(24)35-36)32-25-13-20(6-7-22(25)15-34-32)30(38)14-23-10-19-11-29(23)37(16-19)18-26-27(33)4-3-5-31(26)39-2;1-21-16-25(11-13-34-21)30-27-18-24(9-10-26(27)19-35-30)29(37)17-22-6-5-14-36(20-22)15-12-23-7-3-4-8-28(23)31(2,32)33;1-20-6-3-4-8-26(20)29(35)19-33-13-5-7-22(18-33)15-28(34)23-9-10-25-17-32-30(27(25)16-23)24-11-12-31-21(2)14-24;1-21-6-3-4-8-24(21)12-15-33-14-5-7-23(20-33)17-29(34)25-9-10-27-19-32-30(28(27)18-25)26-11-13-31-22(2)16-26/h3-9,12-13,17,19,23,29H,10-11,14-16,18H2,1-2H3;3-4,7-11,13,16,18,22H,5-6,12,14-15,17,19-20H2,1-2H3;3-4,6,8-12,14,16,22H,5,7,13,15,17-19H2,1-2H3;3-4,6,8-11,13,16,18,23H,5,7,12,14-15,17,19-20H2,1-2H3/t19-,23+,29-;2*22-;23-/m1000/s1
• InChIKey: GRZKKKFSOKKMAI-OLFKLGIASA-N
• XLogP: 22.73
• TPSA: 213.47 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1941.46
LogP ≤ 5	22.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-[2-(1,1-difluoroethyl)phenyl]ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?

The IUPAC name of 2-[(3S)-1-[2-[2-(1,1-difluoroethyl)phenyl]ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (CID 158348187) is 2-[(3S)-1-[2-[2-(1,1-difluoroethyl)phenyl]ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.

What is the SMILES notation for 2-[(3S)-1-[2-[2-(1,1-difluoroethyl)phenyl]ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?

The canonical SMILES for 2-[(3S)-1-[2-[2-(1,1-difluoroethyl)phenyl]ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is COc1cccc(F)c1CN1C[C@@H]2C[C@@H](CC(=O)c3ccc4c(c3)C(c3ccc5nn(C)cc5c3)=NC4)[C@H]1C2.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(CC(=O)c5ccccc5C)C4)cc32)ccn1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(CCc5ccccc5C(C)(F)F)C4)cc32)ccn1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(CCc5ccccc5C)C4)cc32)ccn1.

What is the InChIKey of 2-[(3S)-1-[2-[2-(1,1-difluoroethyl)phenyl]ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?

The InChIKey is GRZKKKFSOKKMAI-OLFKLGIASA-N. The full InChI is InChI=1S/C32H31FN4O2.C31H33F2N3O.C30H31N3O2.C30H33N3O/c1-36-17-24-12-21(8-9-28(24)35-36)32-25-13-20(6-7-22(25)15-34-32)30(38)14-23-10-19-11-29(23)37(16-19)18-26-27(33)4-3-5-31(26)39-2;1-21-16-25(11-13-34-21)30-27-18-24(9-10-26(27)19-35-30)29(37)17-22-6-5-14-36(20-22)15-12-23-7-3-4-8-28(23)31(2,32)33;1-20-6-3-4-8-26(20)29(35)19-33-13-5-7-22(18-33)15-28(34)23-9-10-25-17-32-30(27(25)16-23)24-11-12-31-21(2)14-24;1-21-6-3-4-8-24(21)12-15-33-14-5-7-23(20-33)17-29(34)25-9-10-27-19-32-30(28(27)18-25)26-11-13-31-22(2)16-26/h3-9,12-13,17,19,23,29H,10-11,14-16,18H2,1-2H3;3-4,7-11,13,16,18,22H,5-6,12,14-15,17,19-20H2,1-2H3;3-4,6,8-12,14,16,22H,5,7,13,15,17-19H2,1-2H3;3-4,6,8-11,13,16,18,23H,5,7,12,14-15,17,19-20H2,1-2H3/t19-,23+,29-;2*22-;23-/m1000/s1.

What are the key properties of 2-[(3S)-1-[2-[2-(1,1-difluoroethyl)phenyl]ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?

2-[(3S)-1-[2-[2-(1,1-difluoroethyl)phenyl]ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone has a molecular weight of 1941.46 g/mol, XLogP of 22.73, 29 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[2-[2-(1,1-difluoroethyl)phenyl]ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is sourced from PubChem (CID 158348187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).