5-[4-[2-[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl] trifluoromethanesulfonate;9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole

C101H94BBrF14N18O13S — CID 167593765

IUPAC5-[4-[2-[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl] trifluoromethanesulfonate;9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole
SMILESCC1(C)OB(c2ccc3c4cc(F)cnc4n(C(F)F)c3c2)OC1(C)C.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ncc(-c7ccc8c9cc(F)cnc9n(C(F)F)c8c7)cc6F)CC5)CC4)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ncc(Br)cc6F)CC5)CC4)cc3C2=O)C(=O)N1.O=S(=O)(Oc1ccc2c3cc(F)cnc3n(C(F)F)c2c1)C(F)(F)F
InChIInChI=1S/C41H38F4N8O4.C29H32BrFN6O4.C18H18BF3N2O2.C13H6F6N2O3S/c42-26-19-30-28-3-1-24(18-34(28)52(41(44)45)36(30)47-22-26)25-17-32(43)37(46-21-25)51-11-8-23(9-12-51)7-10-49-13-15-50(16-14-49)27-2-4-29-31(20-27)40(57)53(39(29)56)33-5-6-35(54)48-38(33)55;30-19-15-23(31)26(32-17-19)36-9-6-18(7-10-36)5-8-34-11-13-35(14-12-34)20-1-2-21-22(16-20)29(41)37(28(21)40)24-3-4-25(38)33-27(24)39;1-17(2)18(3,4)26-19(25-17)10-5-6-12-13-8-11(20)9-23-15(13)24(16(21)22)14(12)7-10;14-6-3-9-8-2-1-7(24-25(22,23)13(17,18)19)4-10(8)21(12(15)16)11(9)20-5-6/h1-4,17-23,33,41H,5-16H2,(H,48,54,55);1-2,15-18,24H,3-14H2,(H,33,38,39);5-9,16H,1-4H3;1-5,12H
InChIKeyITPSNMIEXMCJMF-UHFFFAOYSA-N
MW2156.73 g/mol
LogP16.54
Rot. Bonds19

About 5-[4-[2-[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl] trifluoromethanesulfonate;9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole

5-[4-[2-[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl] trifluoromethanesulfonate;9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole (PubChem CID 167593765) has the molecular formula C101H94BBrF14N18O13S and a molecular weight of 2156.73 g/mol. Its IUPAC name is 5-[4-[2-[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl] trifluoromethanesulfonate;9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole.

Molecular Properties

Compound Name5-[4-[2-[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl] trifluoromethanesulfonate;9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole
PubChem CID167593765
Molecular FormulaC101H94BBrF14N18O13S
Molecular Weight2156.73 g/mol
Exact Mass2154.60
IUPAC Name5-[4-[2-[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl] trifluoromethanesulfonate;9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole
SMILESCC1(C)OB(c2ccc3c4cc(F)cnc4n(C(F)F)c3c2)OC1(C)C.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ncc(-c7ccc8c9cc(F)cnc9n(C(F)F)c8c7)cc6F)CC5)CC4)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ncc(Br)cc6F)CC5)CC4)cc3C2=O)C(=O)N1.O=S(=O)(Oc1ccc2c3cc(F)cnc3n(C(F)F)c2c1)C(F)(F)F
InChIInChI=1S/C41H38F4N8O4.C29H32BrFN6O4.C18H18BF3N2O2.C13H6F6N2O3S/c42-26-19-30-28-3-1-24(18-34(28)52(41(44)45)36(30)47-22-26)25-17-32(43)37(46-21-25)51-11-8-23(9-12-51)7-10-49-13-15-50(16-14-49)27-2-4-29-31(20-27)40(57)53(39(29)56)33-5-6-35(54)48-38(33)55;30-19-15-23(31)26(32-17-19)36-9-6-18(7-10-36)5-8-34-11-13-35(14-12-34)20-1-2-21-22(16-20)29(41)37(28(21)40)24-3-4-25(38)33-27(24)39;1-17(2)18(3,4)26-19(25-17)10-5-6-12-13-8-11(20)9-23-15(13)24(16(21)22)14(12)7-10;14-6-3-9-8-2-1-7(24-25(22,23)13(17,18)19)4-10(8)21(12(15)16)11(9)20-5-6/h1-4,17-23,33,41H,5-16H2,(H,48,54,55);1-2,15-18,24H,3-14H2,(H,33,38,39);5-9,16H,1-4H3;1-5,12H
InChIKeyITPSNMIEXMCJMF-UHFFFAOYSA-N
XLogP16.54
TPSA327.61 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002156.73
LogP ≤ 516.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 5-[4-[2-[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl] trifluoromethanesulfonate;9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole with MolForge

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Related Compounds

4-[8-(2-Aminophenyl)imidazo[1,2-a]pyridin-2-yl]phenol;4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenol;3-bromopyridin-2-amine;2-[2-[2-(4-hydroxyphenyl)imidazo[1,2-a]pyridin-8-yl]phenyl]-1-phenylethanone;9-phenyl-15-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene;4-(9-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaen-15-yl)phenol;[4-(9-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaen-15-yl)phenyl] trifluoromethanesulfonate
CID 159559178
5-Bromo-2-[4-(2,2-dimethoxyethyl)piperidin-1-yl]pyridine;5-bromo-2-fluoropyridine;4-(2,2-dimethoxyethyl)piperidine;[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]boronic acid;11-[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl trifluoromethanesulfonate
CID 167703496
5-[4-[2-[1-(5-Bromo-3-fluoro-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-fluoro-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 167678423

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl] trifluoromethanesulfonate;9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole?
The IUPAC name of 5-[4-[2-[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl] trifluoromethanesulfonate;9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole (CID 167593765) is 5-[4-[2-[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl] trifluoromethanesulfonate;9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole.
What is the SMILES notation for 5-[4-[2-[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl] trifluoromethanesulfonate;9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole?
The canonical SMILES for 5-[4-[2-[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl] trifluoromethanesulfonate;9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole is CC1(C)OB(c2ccc3c4cc(F)cnc4n(C(F)F)c3c2)OC1(C)C.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ncc(-c7ccc8c9cc(F)cnc9n(C(F)F)c8c7)cc6F)CC5)CC4)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ncc(Br)cc6F)CC5)CC4)cc3C2=O)C(=O)N1.O=S(=O)(Oc1ccc2c3cc(F)cnc3n(C(F)F)c2c1)C(F)(F)F.
What is the InChIKey of 5-[4-[2-[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl] trifluoromethanesulfonate;9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole?
The InChIKey is ITPSNMIEXMCJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F4N8O4.C29H32BrFN6O4.C18H18BF3N2O2.C13H6F6N2O3S/c42-26-19-30-28-3-1-24(18-34(28)52(41(44)45)36(30)47-22-26)25-17-32(43)37(46-21-25)51-11-8-23(9-12-51)7-10-49-13-15-50(16-14-49)27-2-4-29-31(20-27)40(57)53(39(29)56)33-5-6-35(54)48-38(33)55;30-19-15-23(31)26(32-17-19)36-9-6-18(7-10-36)5-8-34-11-13-35(14-12-34)20-1-2-21-22(16-20)29(41)37(28(21)40)24-3-4-25(38)33-27(24)39;1-17(2)18(3,4)26-19(25-17)10-5-6-12-13-8-11(20)9-23-15(13)24(16(21)22)14(12)7-10;14-6-3-9-8-2-1-7(24-25(22,23)13(17,18)19)4-10(8)21(12(15)16)11(9)20-5-6/h1-4,17-23,33,41H,5-16H2,(H,48,54,55);1-2,15-18,24H,3-14H2,(H,33,38,39);5-9,16H,1-4H3;1-5,12H.
What are the key properties of 5-[4-[2-[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl] trifluoromethanesulfonate;9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole?
5-[4-[2-[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl] trifluoromethanesulfonate;9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole has a molecular weight of 2156.73 g/mol, XLogP of 16.54, 19 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[1-[5-[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;[9-(difluoromethyl)-3-fluoropyrido[2,3-b]indol-7-yl] trifluoromethanesulfonate;9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole is sourced from PubChem (CID 167593765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).