5-[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C268H253F12N51O28 — CID 167571242

IUPAC5-[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2C(=O)c3ccc(NCC(F)(F)COc4ccc(N5CCN(CCOc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCC(F)(F)COc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCC(F)(F)COc4ccc(N5CCN(CCOc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCC(F)(F)COc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(F)(F)COc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)c3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NCC(F)(F)COc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C45H43F2N9O4.C45H45F2N9O3.2C45H42F2N8O5.C44H41F2N9O5.C44H40F2N8O6/c1-28-7-13-39(42(57)52-28)56-43(58)34-5-2-6-37(41(34)44(56)59)51-26-45(46,47)27-60-32-11-14-40(50-24-32)55-20-18-54(19-21-55)17-3-4-31-10-8-30(23-49-31)29-9-12-33-35-25-48-16-15-36(35)53-38(33)22-29;1-29-7-13-41(43(57)52-29)56-26-37-35(44(56)58)5-2-6-38(37)51-27-45(46,47)28-59-33-11-14-42(50-24-33)55-20-18-54(19-21-55)17-3-4-32-10-8-31(23-49-32)30-9-12-34-36-25-48-16-15-39(36)53-40(34)22-30;1-28-7-13-38(42(56)51-28)55-43(57)34-5-2-6-39(41(34)44(55)58)60-27-45(46,47)26-59-32-11-14-40(50-24-32)54-20-18-53(19-21-54)17-3-4-31-10-8-30(23-49-31)29-9-12-33-35-25-48-16-15-36(35)52-37(33)22-29;1-28-4-12-40(42(56)51-28)55-43(57)35-11-8-32(22-36(35)44(55)58)59-26-45(46,47)27-60-33-9-13-41(50-24-33)54-19-17-53(18-20-54)16-2-3-31-7-5-30(23-49-31)29-6-10-34-37-25-48-15-14-38(37)52-39(34)21-29;1-27-2-9-38(41(56)51-27)55-42(57)33-8-5-30(21-34(33)43(55)58)50-25-44(45,46)26-60-31-6-10-39(48-23-31)54-16-14-53(15-17-54)18-19-59-40-11-4-29(22-49-40)28-3-7-32-35-24-47-13-12-36(35)52-37(32)20-28;1-27-2-9-38(41(55)50-27)54-42(56)33-8-5-30(21-34(33)43(54)57)59-25-44(45,46)26-60-31-6-10-39(48-23-31)53-16-14-52(15-17-53)18-19-58-40-11-4-29(22-49-40)28-3-7-32-35-24-47-13-12-36(35)51-37(32)20-28/h2,5-6,8-12,14-16,22-25,39,51,53H,1,3-4,7,13,17-21,26-27H2,(H,52,57);2,5-6,8-12,14-16,22-25,41,51,53H,1,3-4,7,13,17-21,26-28H2,(H,52,57);2,5-6,8-12,14-16,22-25,38,52H,1,3-4,7,13,17-21,26-27H2,(H,51,56);5-11,13-15,21-25,40,52H,1-4,12,16-20,26-27H2,(H,51,56);3-8,10-13,20-24,38,50,52H,1-2,9,14-19,25-26H2,(H,51,56);3-8,10-13,20-24,38,51H,1-2,9,14-19,25-26H2,(H,50,55)
InChIKeyFXYBFOAOTZGMKO-UHFFFAOYSA-N
MW4864.28 g/mol
LogP37.81
Rot. Bonds78

About 5-[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 167571242) has the molecular formula C268H253F12N51O28 and a molecular weight of 4864.28 g/mol. Its IUPAC name is 5-[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID167571242
Molecular FormulaC268H253F12N51O28
Molecular Weight4864.28 g/mol
Exact Mass4860.97
IUPAC Name5-[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2C(=O)c3ccc(NCC(F)(F)COc4ccc(N5CCN(CCOc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCC(F)(F)COc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCC(F)(F)COc4ccc(N5CCN(CCOc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCC(F)(F)COc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(F)(F)COc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)c3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NCC(F)(F)COc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C45H43F2N9O4.C45H45F2N9O3.2C45H42F2N8O5.C44H41F2N9O5.C44H40F2N8O6/c1-28-7-13-39(42(57)52-28)56-43(58)34-5-2-6-37(41(34)44(56)59)51-26-45(46,47)27-60-32-11-14-40(50-24-32)55-20-18-54(19-21-55)17-3-4-31-10-8-30(23-49-31)29-9-12-33-35-25-48-16-15-36(35)53-38(33)22-29;1-29-7-13-41(43(57)52-29)56-26-37-35(44(56)58)5-2-6-38(37)51-27-45(46,47)28-59-33-11-14-42(50-24-33)55-20-18-54(19-21-55)17-3-4-32-10-8-31(23-49-32)30-9-12-34-36-25-48-16-15-39(36)53-40(34)22-30;1-28-7-13-38(42(56)51-28)55-43(57)34-5-2-6-39(41(34)44(55)58)60-27-45(46,47)26-59-32-11-14-40(50-24-32)54-20-18-53(19-21-54)17-3-4-31-10-8-30(23-49-31)29-9-12-33-35-25-48-16-15-36(35)52-37(33)22-29;1-28-4-12-40(42(56)51-28)55-43(57)35-11-8-32(22-36(35)44(55)58)59-26-45(46,47)27-60-33-9-13-41(50-24-33)54-19-17-53(18-20-54)16-2-3-31-7-5-30(23-49-31)29-6-10-34-37-25-48-15-14-38(37)52-39(34)21-29;1-27-2-9-38(41(56)51-27)55-42(57)33-8-5-30(21-34(33)43(55)58)50-25-44(45,46)26-60-31-6-10-39(48-23-31)54-16-14-53(15-17-54)18-19-59-40-11-4-29(22-49-40)28-3-7-32-35-24-47-13-12-36(35)52-37(32)20-28;1-27-2-9-38(41(55)50-27)54-42(56)33-8-5-30(21-34(33)43(54)57)59-25-44(45,46)26-60-31-6-10-39(48-23-31)53-16-14-52(15-17-53)18-19-58-40-11-4-29(22-49-40)28-3-7-32-35-24-47-13-12-36(35)51-37(32)20-28/h2,5-6,8-12,14-16,22-25,39,51,53H,1,3-4,7,13,17-21,26-27H2,(H,52,57);2,5-6,8-12,14-16,22-25,41,51,53H,1,3-4,7,13,17-21,26-28H2,(H,52,57);2,5-6,8-12,14-16,22-25,38,52H,1,3-4,7,13,17-21,26-27H2,(H,51,56);5-11,13-15,21-25,40,52H,1-4,12,16-20,26-27H2,(H,51,56);3-8,10-13,20-24,38,50,52H,1-2,9,14-19,25-26H2,(H,51,56);3-8,10-13,20-24,38,51H,1-2,9,14-19,25-26H2,(H,50,55)
InChIKeyFXYBFOAOTZGMKO-UHFFFAOYSA-N
XLogP37.81
TPSA885.07 Ų
H-Bond Donors15
H-Bond Acceptors61
Rotatable Bonds78
Heavy Atoms359
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004864.28
LogP ≤ 537.81
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1061

Analyze 5-[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 167571242) is 5-[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2C(=O)c3ccc(NCC(F)(F)COc4ccc(N5CCN(CCOc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCC(F)(F)COc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCC(F)(F)COc4ccc(N5CCN(CCOc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCC(F)(F)COc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(F)(F)COc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)c3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NCC(F)(F)COc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is FXYBFOAOTZGMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43F2N9O4.C45H45F2N9O3.2C45H42F2N8O5.C44H41F2N9O5.C44H40F2N8O6/c1-28-7-13-39(42(57)52-28)56-43(58)34-5-2-6-37(41(34)44(56)59)51-26-45(46,47)27-60-32-11-14-40(50-24-32)55-20-18-54(19-21-55)17-3-4-31-10-8-30(23-49-31)29-9-12-33-35-25-48-16-15-36(35)53-38(33)22-29;1-29-7-13-41(43(57)52-29)56-26-37-35(44(56)58)5-2-6-38(37)51-27-45(46,47)28-59-33-11-14-42(50-24-33)55-20-18-54(19-21-55)17-3-4-32-10-8-31(23-49-32)30-9-12-34-36-25-48-16-15-39(36)53-40(34)22-30;1-28-7-13-38(42(56)51-28)55-43(57)34-5-2-6-39(41(34)44(55)58)60-27-45(46,47)26-59-32-11-14-40(50-24-32)54-20-18-53(19-21-54)17-3-4-31-10-8-30(23-49-31)29-9-12-33-35-25-48-16-15-36(35)52-37(33)22-29;1-28-4-12-40(42(56)51-28)55-43(57)35-11-8-32(22-36(35)44(55)58)59-26-45(46,47)27-60-33-9-13-41(50-24-33)54-19-17-53(18-20-54)16-2-3-31-7-5-30(23-49-31)29-6-10-34-37-25-48-15-14-38(37)52-39(34)21-29;1-27-2-9-38(41(56)51-27)55-42(57)33-8-5-30(21-34(33)43(55)58)50-25-44(45,46)26-60-31-6-10-39(48-23-31)54-16-14-53(15-17-54)18-19-59-40-11-4-29(22-49-40)28-3-7-32-35-24-47-13-12-36(35)52-37(32)20-28;1-27-2-9-38(41(55)50-27)54-42(56)33-8-5-30(21-34(33)43(54)57)59-25-44(45,46)26-60-31-6-10-39(48-23-31)53-16-14-52(15-17-53)18-19-58-40-11-4-29(22-49-40)28-3-7-32-35-24-47-13-12-36(35)51-37(32)20-28/h2,5-6,8-12,14-16,22-25,39,51,53H,1,3-4,7,13,17-21,26-27H2,(H,52,57);2,5-6,8-12,14-16,22-25,41,51,53H,1,3-4,7,13,17-21,26-28H2,(H,52,57);2,5-6,8-12,14-16,22-25,38,52H,1,3-4,7,13,17-21,26-27H2,(H,51,56);5-11,13-15,21-25,40,52H,1-4,12,16-20,26-27H2,(H,51,56);3-8,10-13,20-24,38,50,52H,1-2,9,14-19,25-26H2,(H,51,56);3-8,10-13,20-24,38,51H,1-2,9,14-19,25-26H2,(H,50,55).
What are the key properties of 5-[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
5-[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 4864.28 g/mol, XLogP of 37.81, 78 rotatable bonds, 15 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[[2,2-difluoro-3-[[6-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 167571242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).