2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-[3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[4-fluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone

C120H128F6N18O5S — CID 157321250

About 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-[3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[4-fluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone

2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-[3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[4-fluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (PubChem CID 157321250) has the molecular formula C120H128F6N18O5S and a molecular weight of 2048.52 g/mol. Its IUPAC name is 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-[3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[4-fluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-[3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[4-fluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
• PubChem CID: 157321250
• Molecular Formula: C120H128F6N18O5S
• Molecular Weight: 2048.52 g/mol
• Exact Mass: 2046.99
• IUPAC Name: 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-[3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[4-fluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
• SMILES: COc1cccc(F)c1CN1CCC(F)C(CC(=O)N2CCC3=C(C2)C(c2ccnc(C)c2)=NC3)C1.Cn1cc2cc(C3=NCC4=C3CN(C(=O)C[C@@H]3CCCN(Cc5c(F)cccc5F)C3)CC4)ccc2n1.Cn1ncc2cc(C3=NCC4=C3CN(C(=O)C[C@@H]3CCCN(Cc5c(F)cccc5F)C3)CC4)ccc21.O=C(C[C@@H]1CCCN(Cc2csc3ccccc23)C1)N1CCC2=C(C1)C(c1ccc(-c3ccccc3)nc1)=NC2
• InChI: InChI=1S/C34H34N4OS.2C29H31F2N5O.C28H32F2N4O2/c39-33(17-24-7-6-15-37(20-24)21-28-23-40-32-11-5-4-10-29(28)32)38-16-14-26-18-36-34(30(26)22-38)27-12-13-31(35-19-27)25-8-2-1-3-9-25;1-34-27-8-7-20(13-22(27)15-33-34)29-23-18-36(11-9-21(23)14-32-29)28(37)12-19-4-3-10-35(16-19)17-24-25(30)5-2-6-26(24)31;1-34-16-22-13-20(7-8-27(22)33-34)29-23-18-36(11-9-21(23)14-32-29)28(37)12-19-4-3-10-35(15-19)17-24-25(30)5-2-6-26(24)31;1-18-12-19(6-9-31-18)28-22-17-34(11-7-20(22)14-32-28)27(35)13-21-15-33(10-8-24(21)29)16-23-25(30)4-3-5-26(23)36-2/h1-5,8-13,19,23-24H,6-7,14-18,20-22H2;2,5-8,13,15,19H,3-4,9-12,14,16-18H2,1H3;2,5-8,13,16,19H,3-4,9-12,14-15,17-18H2,1H3;3-6,9,12,21,24H,7-8,10-11,13-17H2,1-2H3/t24-;2*19-;/m000./s1
• InChIKey: BEEQSAYLDJRXEM-JPYUDEOBSA-N
• XLogP: 19.69
• TPSA: 214.29 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2048.52
LogP ≤ 5	19.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-[3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[4-fluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-[3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[4-fluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (CID 157321250) is 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-[3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[4-fluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-[3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[4-fluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-[3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[4-fluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is COc1cccc(F)c1CN1CCC(F)C(CC(=O)N2CCC3=C(C2)C(c2ccnc(C)c2)=NC3)C1.Cn1cc2cc(C3=NCC4=C3CN(C(=O)C[C@@H]3CCCN(Cc5c(F)cccc5F)C3)CC4)ccc2n1.Cn1ncc2cc(C3=NCC4=C3CN(C(=O)C[C@@H]3CCCN(Cc5c(F)cccc5F)C3)CC4)ccc21.O=C(C[C@@H]1CCCN(Cc2csc3ccccc23)C1)N1CCC2=C(C1)C(c1ccc(-c3ccccc3)nc1)=NC2.

What is the InChIKey of 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-[3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[4-fluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?

The InChIKey is BEEQSAYLDJRXEM-JPYUDEOBSA-N. The full InChI is InChI=1S/C34H34N4OS.2C29H31F2N5O.C28H32F2N4O2/c39-33(17-24-7-6-15-37(20-24)21-28-23-40-32-11-5-4-10-29(28)32)38-16-14-26-18-36-34(30(26)22-38)27-12-13-31(35-19-27)25-8-2-1-3-9-25;1-34-27-8-7-20(13-22(27)15-33-34)29-23-18-36(11-9-21(23)14-32-29)28(37)12-19-4-3-10-35(16-19)17-24-25(30)5-2-6-26(24)31;1-34-16-22-13-20(7-8-27(22)33-34)29-23-18-36(11-9-21(23)14-32-29)28(37)12-19-4-3-10-35(15-19)17-24-25(30)5-2-6-26(24)31;1-18-12-19(6-9-31-18)28-22-17-34(11-7-20(22)14-32-28)27(35)13-21-15-33(10-8-24(21)29)16-23-25(30)4-3-5-26(23)36-2/h1-5,8-13,19,23-24H,6-7,14-18,20-22H2;2,5-8,13,15,19H,3-4,9-12,14,16-18H2,1H3;2,5-8,13,16,19H,3-4,9-12,14-15,17-18H2,1H3;3-6,9,12,21,24H,7-8,10-11,13-17H2,1-2H3/t24-;2*19-;/m000./s1.

What are the key properties of 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-[3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[4-fluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?

2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-[3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[4-fluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone has a molecular weight of 2048.52 g/mol, XLogP of 19.69, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-[3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[4-fluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 157321250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).