[4-[[(3R,6S)-6-(aminomethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[4-[[(3R,6S)-6-(azetidin-1-ylmethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(difluoromethoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone;[4-[[(3R,6S)-6-[(dimethylamino)methyl]oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[(2S,5R)-5-[[3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methylurea;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(methylaminomethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(morpholin-4-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperazin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(pyrrolidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C349H342ClF30N47O53 — CID 167698599

IUPAC[4-[[(3R,6S)-6-(aminomethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[4-[[(3R,6S)-6-(azetidin-1-ylmethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(difluoromethoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone;[4-[[(3R,6S)-6-[(dimethylamino)methyl]oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[(2S,5R)-5-[[3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methylurea;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(methylaminomethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(morpholin-4-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperazin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(pyrrolidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCNC[C@@H]1CC[C@@H](Nc2c(OC)cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5F)cc4F)c23)CO1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN(C)C)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN2CCC2)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN2CCCC2)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN2CCCCC2)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN2CCNCC2)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN2CCOCC2)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CNC(N)=O)OC1.Cc1cc(Oc2ccccc2F)ccc1C(=O)c1c[nH]c2ncc(OC(F)F)c(N[C@@H]3CC[C@@H](CO)OC3)c12.O=C(c1ccc(Oc2ccccc2F)cc1Cl)c1c[nH]c2ncc(OC(F)(F)F)c(N[C@@H]3CC[C@@H](CO)OC3)c12.O=C(c1ccc(Oc2ccccc2F)cc1F)c1c[nH]c2ncc(OC(F)(F)F)c(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C32H34F2N4O4.C31H33F2N5O4.C31H32F2N4O5.C31H32F2N4O4.C30H30F2N4O4.C29H30F2N4O4.C28H26F3N3O5.C28H27F2N5O5.C28H28F2N4O4.C27H22ClF4N3O5.C27H22F5N3O5.C27H26F2N4O4/c1-40-28-17-36-32-29(30(28)37-20-9-10-22(41-19-20)18-38-13-5-2-6-14-38)24(16-35-32)31(39)23-12-11-21(15-26(23)34)42-27-8-4-3-7-25(27)33;1-40-27-16-36-31-28(29(27)37-19-6-7-21(41-18-19)17-38-12-10-34-11-13-38)23(15-35-31)30(39)22-9-8-20(14-25(22)33)42-26-5-3-2-4-24(26)32;1-39-27-16-35-31-28(29(27)36-19-6-7-21(41-18-19)17-37-10-12-40-13-11-37)23(15-34-31)30(38)22-9-8-20(14-25(22)33)42-26-5-3-2-4-24(26)32;1-39-27-16-35-31-28(29(27)36-19-8-9-21(40-18-19)17-37-12-4-5-13-37)23(15-34-31)30(38)22-11-10-20(14-25(22)33)41-26-7-3-2-6-24(26)32;1-38-26-15-34-30-27(28(26)35-18-7-8-20(39-17-18)16-36-11-4-12-36)22(14-33-30)29(37)21-10-9-19(13-24(21)32)40-25-6-3-2-5-23(25)31;1-35(2)15-19-9-8-17(16-38-19)34-27-25(37-3)14-33-29-26(27)21(13-32-29)28(36)20-11-10-18(12-23(20)31)39-24-7-5-4-6-22(24)30;1-15-10-17(38-22-5-3-2-4-21(22)29)8-9-19(15)26(36)20-11-32-27-24(20)25(23(12-33-27)39-28(30)31)34-16-6-7-18(13-35)37-14-16;1-38-23-13-33-27-24(25(23)35-15-6-7-17(39-14-15)11-34-28(31)37)19(12-32-27)26(36)18-9-8-16(10-21(18)30)40-22-5-3-2-4-20(22)29;1-31-12-18-8-7-16(15-37-18)34-26-24(36-2)14-33-28-25(26)20(13-32-28)27(35)19-10-9-17(11-22(19)30)38-23-6-4-3-5-21(23)29;28-19-9-15(39-21-4-2-1-3-20(21)29)7-8-17(19)25(37)18-10-33-26-23(18)24(22(11-34-26)40-27(30,31)32)35-14-5-6-16(12-36)38-13-14;28-19-3-1-2-4-21(19)39-15-7-8-17(20(29)9-15)25(37)18-10-33-26-23(18)24(22(11-34-26)40-27(30,31)32)35-14-5-6-16(12-36)38-13-14;1-35-23-13-32-27-24(25(23)33-15-6-7-17(11-30)36-14-15)19(12-31-27)26(34)18-9-8-16(10-21(18)29)37-22-5-3-2-4-20(22)28/h3-4,7-8,11-12,15-17,20,22H,2,5-6,9-10,13-14,18-19H2,1H3,(H2,35,36,37);2-5,8-9,14-16,19,21,34H,6-7,10-13,17-18H2,1H3,(H2,35,36,37);2-5,8-9,14-16,19,21H,6-7,10-13,17-18H2,1H3,(H2,34,35,36);2-3,6-7,10-11,14-16,19,21H,4-5,8-9,12-13,17-18H2,1H3,(H2,34,35,36);2-3,5-6,9-10,13-15,18,20H,4,7-8,11-12,16-17H2,1H3,(H2,33,34,35);4-7,10-14,17,19H,8-9,15-16H2,1-3H3,(H2,32,33,34);2-5,8-12,16,18,28,35H,6-7,13-14H2,1H3,(H2,32,33,34);2-5,8-10,12-13,15,17H,6-7,11,14H2,1H3,(H3,31,34,37)(H2,32,33,35);3-6,9-11,13-14,16,18,31H,7-8,12,15H2,1-2H3,(H2,32,33,34);2*1-4,7-11,14,16,36H,5-6,12-13H2,(H2,33,34,35);2-5,8-10,12-13,15,17H,6-7,11,14,30H2,1H3,(H2,31,32,33)/t20-,22+;3*19-,21+;18-,20+;17-,19+;16-,18+;15-,17+;16-,18+;2*14-,16+;15-,17+/m111111111111/s1
InChIKeyYAMQAGUGJJJTMR-MWQATLIHSA-N
MW6648.24 g/mol
LogP64.96
Rot. Bonds105

About [4-[[(3R,6S)-6-(aminomethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[4-[[(3R,6S)-6-(azetidin-1-ylmethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(difluoromethoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone;[4-[[(3R,6S)-6-[(dimethylamino)methyl]oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[(2S,5R)-5-[[3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methylurea;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(methylaminomethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(morpholin-4-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperazin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(pyrrolidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

[4-[[(3R,6S)-6-(aminomethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[4-[[(3R,6S)-6-(azetidin-1-ylmethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(difluoromethoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone;[4-[[(3R,6S)-6-[(dimethylamino)methyl]oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[(2S,5R)-5-[[3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methylurea;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(methylaminomethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(morpholin-4-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperazin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(pyrrolidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 167698599) has the molecular formula C349H342ClF30N47O53 and a molecular weight of 6648.24 g/mol. Its IUPAC name is [4-[[(3R,6S)-6-(aminomethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[4-[[(3R,6S)-6-(azetidin-1-ylmethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(difluoromethoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone;[4-[[(3R,6S)-6-[(dimethylamino)methyl]oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[(2S,5R)-5-[[3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methylurea;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(methylaminomethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(morpholin-4-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperazin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(pyrrolidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[4-[[(3R,6S)-6-(aminomethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[4-[[(3R,6S)-6-(azetidin-1-ylmethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(difluoromethoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone;[4-[[(3R,6S)-6-[(dimethylamino)methyl]oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[(2S,5R)-5-[[3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methylurea;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(methylaminomethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(morpholin-4-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperazin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(pyrrolidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID167698599
Molecular FormulaC349H342ClF30N47O53
Molecular Weight6648.24 g/mol
Exact Mass6643.47
IUPAC Name[4-[[(3R,6S)-6-(aminomethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[4-[[(3R,6S)-6-(azetidin-1-ylmethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(difluoromethoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone;[4-[[(3R,6S)-6-[(dimethylamino)methyl]oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[(2S,5R)-5-[[3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methylurea;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(methylaminomethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(morpholin-4-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperazin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(pyrrolidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCNC[C@@H]1CC[C@@H](Nc2c(OC)cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5F)cc4F)c23)CO1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN(C)C)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN2CCC2)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN2CCCC2)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN2CCCCC2)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN2CCNCC2)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN2CCOCC2)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CNC(N)=O)OC1.Cc1cc(Oc2ccccc2F)ccc1C(=O)c1c[nH]c2ncc(OC(F)F)c(N[C@@H]3CC[C@@H](CO)OC3)c12.O=C(c1ccc(Oc2ccccc2F)cc1Cl)c1c[nH]c2ncc(OC(F)(F)F)c(N[C@@H]3CC[C@@H](CO)OC3)c12.O=C(c1ccc(Oc2ccccc2F)cc1F)c1c[nH]c2ncc(OC(F)(F)F)c(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C32H34F2N4O4.C31H33F2N5O4.C31H32F2N4O5.C31H32F2N4O4.C30H30F2N4O4.C29H30F2N4O4.C28H26F3N3O5.C28H27F2N5O5.C28H28F2N4O4.C27H22ClF4N3O5.C27H22F5N3O5.C27H26F2N4O4/c1-40-28-17-36-32-29(30(28)37-20-9-10-22(41-19-20)18-38-13-5-2-6-14-38)24(16-35-32)31(39)23-12-11-21(15-26(23)34)42-27-8-4-3-7-25(27)33;1-40-27-16-36-31-28(29(27)37-19-6-7-21(41-18-19)17-38-12-10-34-11-13-38)23(15-35-31)30(39)22-9-8-20(14-25(22)33)42-26-5-3-2-4-24(26)32;1-39-27-16-35-31-28(29(27)36-19-6-7-21(41-18-19)17-37-10-12-40-13-11-37)23(15-34-31)30(38)22-9-8-20(14-25(22)33)42-26-5-3-2-4-24(26)32;1-39-27-16-35-31-28(29(27)36-19-8-9-21(40-18-19)17-37-12-4-5-13-37)23(15-34-31)30(38)22-11-10-20(14-25(22)33)41-26-7-3-2-6-24(26)32;1-38-26-15-34-30-27(28(26)35-18-7-8-20(39-17-18)16-36-11-4-12-36)22(14-33-30)29(37)21-10-9-19(13-24(21)32)40-25-6-3-2-5-23(25)31;1-35(2)15-19-9-8-17(16-38-19)34-27-25(37-3)14-33-29-26(27)21(13-32-29)28(36)20-11-10-18(12-23(20)31)39-24-7-5-4-6-22(24)30;1-15-10-17(38-22-5-3-2-4-21(22)29)8-9-19(15)26(36)20-11-32-27-24(20)25(23(12-33-27)39-28(30)31)34-16-6-7-18(13-35)37-14-16;1-38-23-13-33-27-24(25(23)35-15-6-7-17(39-14-15)11-34-28(31)37)19(12-32-27)26(36)18-9-8-16(10-21(18)30)40-22-5-3-2-4-20(22)29;1-31-12-18-8-7-16(15-37-18)34-26-24(36-2)14-33-28-25(26)20(13-32-28)27(35)19-10-9-17(11-22(19)30)38-23-6-4-3-5-21(23)29;28-19-9-15(39-21-4-2-1-3-20(21)29)7-8-17(19)25(37)18-10-33-26-23(18)24(22(11-34-26)40-27(30,31)32)35-14-5-6-16(12-36)38-13-14;28-19-3-1-2-4-21(19)39-15-7-8-17(20(29)9-15)25(37)18-10-33-26-23(18)24(22(11-34-26)40-27(30,31)32)35-14-5-6-16(12-36)38-13-14;1-35-23-13-32-27-24(25(23)33-15-6-7-17(11-30)36-14-15)19(12-31-27)26(34)18-9-8-16(10-21(18)29)37-22-5-3-2-4-20(22)28/h3-4,7-8,11-12,15-17,20,22H,2,5-6,9-10,13-14,18-19H2,1H3,(H2,35,36,37);2-5,8-9,14-16,19,21,34H,6-7,10-13,17-18H2,1H3,(H2,35,36,37);2-5,8-9,14-16,19,21H,6-7,10-13,17-18H2,1H3,(H2,34,35,36);2-3,6-7,10-11,14-16,19,21H,4-5,8-9,12-13,17-18H2,1H3,(H2,34,35,36);2-3,5-6,9-10,13-15,18,20H,4,7-8,11-12,16-17H2,1H3,(H2,33,34,35);4-7,10-14,17,19H,8-9,15-16H2,1-3H3,(H2,32,33,34);2-5,8-12,16,18,28,35H,6-7,13-14H2,1H3,(H2,32,33,34);2-5,8-10,12-13,15,17H,6-7,11,14H2,1H3,(H3,31,34,37)(H2,32,33,35);3-6,9-11,13-14,16,18,31H,7-8,12,15H2,1-2H3,(H2,32,33,34);2*1-4,7-11,14,16,36H,5-6,12-13H2,(H2,33,34,35);2-5,8-10,12-13,15,17H,6-7,11,14,30H2,1H3,(H2,31,32,33)/t20-,22+;3*19-,21+;18-,20+;17-,19+;16-,18+;15-,17+;16-,18+;2*14-,16+;15-,17+/m111111111111/s1
InChIKeyYAMQAGUGJJJTMR-MWQATLIHSA-N
XLogP64.96
TPSA1220.20 Ų
H-Bond Donors32
H-Bond Acceptors86
Rotatable Bonds105
Heavy Atoms480
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006648.24
LogP ≤ 564.96
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1086

Analyze [4-[[(3R,6S)-6-(aminomethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[4-[[(3R,6S)-6-(azetidin-1-ylmethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(difluoromethoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone;[4-[[(3R,6S)-6-[(dimethylamino)methyl]oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[(2S,5R)-5-[[3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methylurea;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(methylaminomethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(morpholin-4-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperazin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(pyrrolidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,6S)-6-(aminomethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[4-[[(3R,6S)-6-(azetidin-1-ylmethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(difluoromethoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone;[4-[[(3R,6S)-6-[(dimethylamino)methyl]oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[(2S,5R)-5-[[3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methylurea;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(methylaminomethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(morpholin-4-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperazin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(pyrrolidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of [4-[[(3R,6S)-6-(aminomethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[4-[[(3R,6S)-6-(azetidin-1-ylmethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(difluoromethoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone;[4-[[(3R,6S)-6-[(dimethylamino)methyl]oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[(2S,5R)-5-[[3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methylurea;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(methylaminomethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(morpholin-4-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperazin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(pyrrolidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 167698599) is [4-[[(3R,6S)-6-(aminomethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[4-[[(3R,6S)-6-(azetidin-1-ylmethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(difluoromethoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone;[4-[[(3R,6S)-6-[(dimethylamino)methyl]oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[(2S,5R)-5-[[3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methylurea;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(methylaminomethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(morpholin-4-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperazin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(pyrrolidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for [4-[[(3R,6S)-6-(aminomethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[4-[[(3R,6S)-6-(azetidin-1-ylmethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(difluoromethoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone;[4-[[(3R,6S)-6-[(dimethylamino)methyl]oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[(2S,5R)-5-[[3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methylurea;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(methylaminomethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(morpholin-4-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperazin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(pyrrolidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for [4-[[(3R,6S)-6-(aminomethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[4-[[(3R,6S)-6-(azetidin-1-ylmethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(difluoromethoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone;[4-[[(3R,6S)-6-[(dimethylamino)methyl]oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[(2S,5R)-5-[[3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methylurea;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(methylaminomethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(morpholin-4-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperazin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(pyrrolidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is CNC[C@@H]1CC[C@@H](Nc2c(OC)cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5F)cc4F)c23)CO1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN(C)C)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN2CCC2)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN2CCCC2)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN2CCCCC2)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN2CCNCC2)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CN2CCOCC2)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CNC(N)=O)OC1.Cc1cc(Oc2ccccc2F)ccc1C(=O)c1c[nH]c2ncc(OC(F)F)c(N[C@@H]3CC[C@@H](CO)OC3)c12.O=C(c1ccc(Oc2ccccc2F)cc1Cl)c1c[nH]c2ncc(OC(F)(F)F)c(N[C@@H]3CC[C@@H](CO)OC3)c12.O=C(c1ccc(Oc2ccccc2F)cc1F)c1c[nH]c2ncc(OC(F)(F)F)c(N[C@@H]3CC[C@@H](CO)OC3)c12.
What is the InChIKey of [4-[[(3R,6S)-6-(aminomethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[4-[[(3R,6S)-6-(azetidin-1-ylmethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(difluoromethoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone;[4-[[(3R,6S)-6-[(dimethylamino)methyl]oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[(2S,5R)-5-[[3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methylurea;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(methylaminomethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(morpholin-4-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperazin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(pyrrolidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is YAMQAGUGJJJTMR-MWQATLIHSA-N. The full InChI is InChI=1S/C32H34F2N4O4.C31H33F2N5O4.C31H32F2N4O5.C31H32F2N4O4.C30H30F2N4O4.C29H30F2N4O4.C28H26F3N3O5.C28H27F2N5O5.C28H28F2N4O4.C27H22ClF4N3O5.C27H22F5N3O5.C27H26F2N4O4/c1-40-28-17-36-32-29(30(28)37-20-9-10-22(41-19-20)18-38-13-5-2-6-14-38)24(16-35-32)31(39)23-12-11-21(15-26(23)34)42-27-8-4-3-7-25(27)33;1-40-27-16-36-31-28(29(27)37-19-6-7-21(41-18-19)17-38-12-10-34-11-13-38)23(15-35-31)30(39)22-9-8-20(14-25(22)33)42-26-5-3-2-4-24(26)32;1-39-27-16-35-31-28(29(27)36-19-6-7-21(41-18-19)17-37-10-12-40-13-11-37)23(15-34-31)30(38)22-9-8-20(14-25(22)33)42-26-5-3-2-4-24(26)32;1-39-27-16-35-31-28(29(27)36-19-8-9-21(40-18-19)17-37-12-4-5-13-37)23(15-34-31)30(38)22-11-10-20(14-25(22)33)41-26-7-3-2-6-24(26)32;1-38-26-15-34-30-27(28(26)35-18-7-8-20(39-17-18)16-36-11-4-12-36)22(14-33-30)29(37)21-10-9-19(13-24(21)32)40-25-6-3-2-5-23(25)31;1-35(2)15-19-9-8-17(16-38-19)34-27-25(37-3)14-33-29-26(27)21(13-32-29)28(36)20-11-10-18(12-23(20)31)39-24-7-5-4-6-22(24)30;1-15-10-17(38-22-5-3-2-4-21(22)29)8-9-19(15)26(36)20-11-32-27-24(20)25(23(12-33-27)39-28(30)31)34-16-6-7-18(13-35)37-14-16;1-38-23-13-33-27-24(25(23)35-15-6-7-17(39-14-15)11-34-28(31)37)19(12-32-27)26(36)18-9-8-16(10-21(18)30)40-22-5-3-2-4-20(22)29;1-31-12-18-8-7-16(15-37-18)34-26-24(36-2)14-33-28-25(26)20(13-32-28)27(35)19-10-9-17(11-22(19)30)38-23-6-4-3-5-21(23)29;28-19-9-15(39-21-4-2-1-3-20(21)29)7-8-17(19)25(37)18-10-33-26-23(18)24(22(11-34-26)40-27(30,31)32)35-14-5-6-16(12-36)38-13-14;28-19-3-1-2-4-21(19)39-15-7-8-17(20(29)9-15)25(37)18-10-33-26-23(18)24(22(11-34-26)40-27(30,31)32)35-14-5-6-16(12-36)38-13-14;1-35-23-13-32-27-24(25(23)33-15-6-7-17(11-30)36-14-15)19(12-31-27)26(34)18-9-8-16(10-21(18)29)37-22-5-3-2-4-20(22)28/h3-4,7-8,11-12,15-17,20,22H,2,5-6,9-10,13-14,18-19H2,1H3,(H2,35,36,37);2-5,8-9,14-16,19,21,34H,6-7,10-13,17-18H2,1H3,(H2,35,36,37);2-5,8-9,14-16,19,21H,6-7,10-13,17-18H2,1H3,(H2,34,35,36);2-3,6-7,10-11,14-16,19,21H,4-5,8-9,12-13,17-18H2,1H3,(H2,34,35,36);2-3,5-6,9-10,13-15,18,20H,4,7-8,11-12,16-17H2,1H3,(H2,33,34,35);4-7,10-14,17,19H,8-9,15-16H2,1-3H3,(H2,32,33,34);2-5,8-12,16,18,28,35H,6-7,13-14H2,1H3,(H2,32,33,34);2-5,8-10,12-13,15,17H,6-7,11,14H2,1H3,(H3,31,34,37)(H2,32,33,35);3-6,9-11,13-14,16,18,31H,7-8,12,15H2,1-2H3,(H2,32,33,34);2*1-4,7-11,14,16,36H,5-6,12-13H2,(H2,33,34,35);2-5,8-10,12-13,15,17H,6-7,11,14,30H2,1H3,(H2,31,32,33)/t20-,22+;3*19-,21+;18-,20+;17-,19+;16-,18+;15-,17+;16-,18+;2*14-,16+;15-,17+/m111111111111/s1.
What are the key properties of [4-[[(3R,6S)-6-(aminomethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[4-[[(3R,6S)-6-(azetidin-1-ylmethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(difluoromethoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone;[4-[[(3R,6S)-6-[(dimethylamino)methyl]oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[(2S,5R)-5-[[3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methylurea;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(methylaminomethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(morpholin-4-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperazin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(pyrrolidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
[4-[[(3R,6S)-6-(aminomethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[4-[[(3R,6S)-6-(azetidin-1-ylmethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(difluoromethoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone;[4-[[(3R,6S)-6-[(dimethylamino)methyl]oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[(2S,5R)-5-[[3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methylurea;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(methylaminomethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(morpholin-4-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperazin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(pyrrolidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 6648.24 g/mol, XLogP of 64.96, 105 rotatable bonds, 32 hydrogen bond donors, and 86 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,6S)-6-(aminomethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[4-[[(3R,6S)-6-(azetidin-1-ylmethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(difluoromethoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone;[4-[[(3R,6S)-6-[(dimethylamino)methyl]oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[(2S,5R)-5-[[3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methylurea;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(methylaminomethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(morpholin-4-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperazin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(piperidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[5-methoxy-4-[[(3R,6S)-6-(pyrrolidin-1-ylmethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 167698599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).