3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;1-[4-[[2-(4-bromophenyl)-6-methyl-2,3-dihydro-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidine-4-carbaldehyde;3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;3-(5-oxo-2-piperazin-1-yl-7H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;tribromoborane;hydrochloride

C134H128BBr6ClF6N18O15S3 — CID 158137296

About 3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;1-[4-[[2-(4-bromophenyl)-6-methyl-2,3-dihydro-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidine-4-carbaldehyde;3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;3-(5-oxo-2-piperazin-1-yl-7H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;tribromoborane;hydrochloride

3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;1-[4-[[2-(4-bromophenyl)-6-methyl-2,3-dihydro-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidine-4-carbaldehyde;3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;3-(5-oxo-2-piperazin-1-yl-7H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;tribromoborane;hydrochloride (PubChem CID 158137296) has the molecular formula C134H128BBr6ClF6N18O15S3 and a molecular weight of 2966.49 g/mol. Its IUPAC name is 3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;1-[4-[[2-(4-bromophenyl)-6-methyl-2,3-dihydro-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidine-4-carbaldehyde;3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;3-(5-oxo-2-piperazin-1-yl-7H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;tribromoborane;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;1-[4-[[2-(4-bromophenyl)-6-methyl-2,3-dihydro-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidine-4-carbaldehyde;3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;3-(5-oxo-2-piperazin-1-yl-7H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;tribromoborane;hydrochloride
• PubChem CID: 158137296
• Molecular Formula: C134H128BBr6ClF6N18O15S3
• Molecular Weight: 2966.49 g/mol
• Exact Mass: 2958.38
• IUPAC Name: 3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;1-[4-[[2-(4-bromophenyl)-6-methyl-2,3-dihydro-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidine-4-carbaldehyde;3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;3-(5-oxo-2-piperazin-1-yl-7H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;tribromoborane;hydrochloride
• SMILES: BrB(Br)Br.Cc1ccc2c(c1)SC(c1ccc(Br)cc1)C2Oc1cc(F)c(N2CCC(C=O)CC2)c(F)c1.Cl.O=C1CCC(N2Cc3nc(N4CCN(CC5CCN(c6c(F)cc(Oc7c(-c8ccc(Br)cc8)sc8cc(O)ccc78)cc6F)CC5)CC4)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3nc(N4CCN(CC5CCN(c6c(F)cc(Oc7c(-c8ccc(Br)cc8)sc8cc(OCc9ccccc9)ccc78)cc6F)CC5)CC4)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3nc(N4CCNCC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C49H45BrF2N6O5S.C42H39BrF2N6O5S.C27H24BrF2NO2S.C16H19N5O3.BBr3.ClH/c50-33-8-6-32(7-9-33)47-46(37-11-10-34(26-42(37)64-47)62-29-31-4-2-1-3-5-31)63-35-24-38(51)45(39(52)25-35)57-18-16-30(17-19-57)27-55-20-22-56(23-21-55)43-14-12-36-40(53-43)28-58(49(36)61)41-13-15-44(59)54-48(41)60;43-26-3-1-25(2-4-26)40-39(30-6-5-27(52)19-35(30)57-40)56-28-20-31(44)38(32(45)21-28)50-13-11-24(12-14-50)22-48-15-17-49(18-16-48)36-9-7-29-33(46-36)23-51(42(29)55)34-8-10-37(53)47-41(34)54;1-16-2-7-21-24(12-16)34-27(18-3-5-19(28)6-4-18)26(21)33-20-13-22(29)25(23(30)14-20)31-10-8-17(15-32)9-11-31;22-14-4-2-12(15(23)19-14)21-9-11-10(16(21)24)1-3-13(18-11)20-7-5-17-6-8-20;2-1(3)4;/h1-12,14,24-26,30,41H,13,15-23,27-29H2,(H,54,59,60);1-7,9,19-21,24,34,52H,8,10-18,22-23H2,(H,47,53,54);2-7,12-15,17,26-27H,8-11H2,1H3;1,3,12,17H,2,4-9H2,(H,19,22,23);;1H
• InChIKey: LVEZLCYEJWPMOF-UHFFFAOYSA-N
• XLogP: 25.72
• TPSA: 350.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2966.49
LogP ≤ 5	25.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;1-[4-[[2-(4-bromophenyl)-6-methyl-2,3-dihydro-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidine-4-carbaldehyde;3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;3-(5-oxo-2-piperazin-1-yl-7H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;tribromoborane;hydrochloride?

The IUPAC name of 3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;1-[4-[[2-(4-bromophenyl)-6-methyl-2,3-dihydro-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidine-4-carbaldehyde;3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;3-(5-oxo-2-piperazin-1-yl-7H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;tribromoborane;hydrochloride (CID 158137296) is 3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;1-[4-[[2-(4-bromophenyl)-6-methyl-2,3-dihydro-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidine-4-carbaldehyde;3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;3-(5-oxo-2-piperazin-1-yl-7H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;tribromoborane;hydrochloride.

What is the SMILES notation for 3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;1-[4-[[2-(4-bromophenyl)-6-methyl-2,3-dihydro-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidine-4-carbaldehyde;3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;3-(5-oxo-2-piperazin-1-yl-7H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;tribromoborane;hydrochloride?

The canonical SMILES for 3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;1-[4-[[2-(4-bromophenyl)-6-methyl-2,3-dihydro-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidine-4-carbaldehyde;3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;3-(5-oxo-2-piperazin-1-yl-7H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;tribromoborane;hydrochloride is BrB(Br)Br.Cc1ccc2c(c1)SC(c1ccc(Br)cc1)C2Oc1cc(F)c(N2CCC(C=O)CC2)c(F)c1.Cl.O=C1CCC(N2Cc3nc(N4CCN(CC5CCN(c6c(F)cc(Oc7c(-c8ccc(Br)cc8)sc8cc(O)ccc78)cc6F)CC5)CC4)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3nc(N4CCN(CC5CCN(c6c(F)cc(Oc7c(-c8ccc(Br)cc8)sc8cc(OCc9ccccc9)ccc78)cc6F)CC5)CC4)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3nc(N4CCNCC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;1-[4-[[2-(4-bromophenyl)-6-methyl-2,3-dihydro-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidine-4-carbaldehyde;3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;3-(5-oxo-2-piperazin-1-yl-7H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;tribromoborane;hydrochloride?

The InChIKey is LVEZLCYEJWPMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45BrF2N6O5S.C42H39BrF2N6O5S.C27H24BrF2NO2S.C16H19N5O3.BBr3.ClH/c50-33-8-6-32(7-9-33)47-46(37-11-10-34(26-42(37)64-47)62-29-31-4-2-1-3-5-31)63-35-24-38(51)45(39(52)25-35)57-18-16-30(17-19-57)27-55-20-22-56(23-21-55)43-14-12-36-40(53-43)28-58(49(36)61)41-13-15-44(59)54-48(41)60;43-26-3-1-25(2-4-26)40-39(30-6-5-27(52)19-35(30)57-40)56-28-20-31(44)38(32(45)21-28)50-13-11-24(12-14-50)22-48-15-17-49(18-16-48)36-9-7-29-33(46-36)23-51(42(29)55)34-8-10-37(53)47-41(34)54;1-16-2-7-21-24(12-16)34-27(18-3-5-19(28)6-4-18)26(21)33-20-13-22(29)25(23(30)14-20)31-10-8-17(15-32)9-11-31;22-14-4-2-12(15(23)19-14)21-9-11-10(16(21)24)1-3-13(18-11)20-7-5-17-6-8-20;2-1(3)4;/h1-12,14,24-26,30,41H,13,15-23,27-29H2,(H,54,59,60);1-7,9,19-21,24,34,52H,8,10-18,22-23H2,(H,47,53,54);2-7,12-15,17,26-27H,8-11H2,1H3;1,3,12,17H,2,4-9H2,(H,19,22,23);;1H.

What are the key properties of 3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;1-[4-[[2-(4-bromophenyl)-6-methyl-2,3-dihydro-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidine-4-carbaldehyde;3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;3-(5-oxo-2-piperazin-1-yl-7H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;tribromoborane;hydrochloride?

3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;1-[4-[[2-(4-bromophenyl)-6-methyl-2,3-dihydro-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidine-4-carbaldehyde;3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;3-(5-oxo-2-piperazin-1-yl-7H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;tribromoborane;hydrochloride has a molecular weight of 2966.49 g/mol, XLogP of 25.72, 26 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;1-[4-[[2-(4-bromophenyl)-6-methyl-2,3-dihydro-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidine-4-carbaldehyde;3-[2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;3-(5-oxo-2-piperazin-1-yl-7H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;tribromoborane;hydrochloride is sourced from PubChem (CID 158137296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).