5-[4-[2-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole

C90H90BBrF10N16O10 — CID 167646649

About 5-[4-[2-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole

5-[4-[2-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole (PubChem CID 167646649) has the molecular formula C90H90BBrF10N16O10 and a molecular weight of 1836.51 g/mol. Its IUPAC name is 5-[4-[2-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-[4-[2-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole
• PubChem CID: 167646649
• Molecular Formula: C90H90BBrF10N16O10
• Molecular Weight: 1836.51 g/mol
• Exact Mass: 1834.61
• IUPAC Name: 5-[4-[2-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole
• SMILES: CC1(C)OB(c2ccc3c4cnccc4n(C(F)F)c3c2)OC1(C)C.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ncc(-c7ccc8c9cnccc9n(C(F)F)c8c7)cc6C(F)(F)F)CC5)CC4)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ncc(Br)cc6C(F)(F)F)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H39F5N8O4.C30H32BrF3N6O4.C18H19BF2N2O2/c43-41(44)54-33-7-11-48-23-31(33)28-3-1-25(20-35(28)54)26-19-32(42(45,46)47)37(49-22-26)53-13-9-24(10-14-53)8-12-51-15-17-52(18-16-51)27-2-4-29-30(21-27)40(59)55(39(29)58)34-5-6-36(56)50-38(34)57;31-19-15-23(30(32,33)34)26(35-17-19)39-9-6-18(7-10-39)5-8-37-11-13-38(14-12-37)20-1-2-21-22(16-20)29(44)40(28(21)43)24-3-4-25(41)36-27(24)42;1-17(2)18(3,4)25-19(24-17)11-5-6-12-13-10-22-8-7-14(13)23(16(20)21)15(12)9-11/h1-4,7,11,19-24,34,41H,5-6,8-10,12-18H2,(H,50,56,57);1-2,15-18,24H,3-14H2,(H,36,41,42);5-10,16H,1-4H3
• InChIKey: PYVWKHZMQISELH-UHFFFAOYSA-N
• XLogP: 14.07
• TPSA: 266.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1836.51
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole?

The IUPAC name of 5-[4-[2-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole (CID 167646649) is 5-[4-[2-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole.

What is the SMILES notation for 5-[4-[2-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole?

The canonical SMILES for 5-[4-[2-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole is CC1(C)OB(c2ccc3c4cnccc4n(C(F)F)c3c2)OC1(C)C.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ncc(-c7ccc8c9cnccc9n(C(F)F)c8c7)cc6C(F)(F)F)CC5)CC4)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ncc(Br)cc6C(F)(F)F)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[4-[2-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole?

The InChIKey is PYVWKHZMQISELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39F5N8O4.C30H32BrF3N6O4.C18H19BF2N2O2/c43-41(44)54-33-7-11-48-23-31(33)28-3-1-25(20-35(28)54)26-19-32(42(45,46)47)37(49-22-26)53-13-9-24(10-14-53)8-12-51-15-17-52(18-16-51)27-2-4-29-30(21-27)40(59)55(39(29)58)34-5-6-36(56)50-38(34)57;31-19-15-23(30(32,33)34)26(35-17-19)39-9-6-18(7-10-39)5-8-37-11-13-38(14-12-37)20-1-2-21-22(16-20)29(44)40(28(21)43)24-3-4-25(41)36-27(24)42;1-17(2)18(3,4)25-19(24-17)11-5-6-12-13-10-22-8-7-14(13)23(16(20)21)15(12)9-11/h1-4,7,11,19-24,34,41H,5-6,8-10,12-18H2,(H,50,56,57);1-2,15-18,24H,3-14H2,(H,36,41,42);5-10,16H,1-4H3.

What are the key properties of 5-[4-[2-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole?

5-[4-[2-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole has a molecular weight of 1836.51 g/mol, XLogP of 14.07, 16 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole is sourced from PubChem (CID 167646649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).