2-[[3-[2-chloro-4-(2-fluorophenoxy)benzoyl]-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-2,2-difluoroacetic acid;[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethyl-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-3-methyl-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C326H309Cl4F16N39O59 — CID 167643878

IUPAC2-[[3-[2-chloro-4-(2-fluorophenoxy)benzoyl]-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-2,2-difluoroacetic acid;[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethyl-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-3-methyl-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCCOc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CO)OC1.CCc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3C)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cn3)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3cnc(Oc4ccccc4F)cc3C)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3ncc(Oc4ccccc4F)cc3C)c2c1N[C@@H]1CC[C@@H](CO)OC1.Cc1cc(Oc2ccccc2F)ccc1C(=O)c1c[nH]c2nccc(N[C@@H]3CC[C@@H](CO)OC3)c12.O=C(c1ccc(Oc2ccccc2F)cc1Cl)c1c[nH]c2ncc(OC(F)(F)C(=O)O)c(N[C@@H]3CC[C@@H](CO)OC3)c12.O=C(c1ccc(Oc2ccccc2F)cc1Cl)c1c[nH]c2nccc(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C28H23ClF3N3O7.C28H27ClFN3O4.C28H27F2N3O5.C28H28FN3O5.C27H25ClFN3O5.C27H25F2N3O5.2C27H27FN4O5.C27H26FN3O5.C27H26FN3O4.C26H23ClFN3O4.C26H25FN4O5/c29-19-9-15(41-21-4-2-1-3-20(21)30)7-8-17(19)25(37)18-10-33-26-23(18)24(35-14-5-6-16(12-36)40-13-14)22(11-34-26)42-28(31,32)27(38)39;1-2-16-12-31-28-25(26(16)33-17-7-8-19(14-34)36-15-17)21(13-32-28)27(35)20-10-9-18(11-22(20)29)37-24-6-4-3-5-23(24)30;1-2-36-24-13-32-28-25(26(24)33-16-7-8-18(14-34)37-15-16)20(12-31-28)27(35)19-10-9-17(11-22(19)30)38-23-6-4-3-5-21(23)29;1-16-11-18(37-23-6-4-3-5-22(23)29)9-10-20(16)27(34)21-12-30-28-25(21)26(24(35-2)13-31-28)32-17-7-8-19(14-33)36-15-17;1-35-23-12-31-27-24(25(23)32-15-6-7-17(13-33)36-14-15)19(11-30-27)26(34)18-9-8-16(10-20(18)28)37-22-5-3-2-4-21(22)29;1-35-23-12-31-27-24(25(23)32-15-6-7-17(13-33)36-14-15)19(11-30-27)26(34)18-9-8-16(10-21(18)29)37-22-5-3-2-4-20(22)28;1-15-9-23(37-21-6-4-3-5-20(21)28)29-10-18(15)26(34)19-11-30-27-24(19)25(22(35-2)12-31-27)32-16-7-8-17(13-33)36-14-16;1-15-9-18(37-21-6-4-3-5-20(21)28)10-29-24(15)26(34)19-11-30-27-23(19)25(22(35-2)12-31-27)32-16-7-8-17(13-33)36-14-16;1-34-23-13-30-27-24(25(23)31-17-8-11-19(14-32)35-15-17)20(12-29-27)26(33)16-6-9-18(10-7-16)36-22-5-3-2-4-21(22)28;1-16-12-18(35-24-5-3-2-4-22(24)28)8-9-20(16)26(33)21-13-30-27-25(21)23(10-11-29-27)31-17-6-7-19(14-32)34-15-17;27-20-11-16(35-23-4-2-1-3-21(23)28)7-8-18(20)25(33)19-12-30-26-24(19)22(9-10-29-26)31-15-5-6-17(13-32)34-14-15;1-34-22-12-30-26-23(24(22)31-15-6-7-17(13-32)35-14-15)18(11-29-26)25(33)20-9-8-16(10-28-20)36-21-5-3-2-4-19(21)27/h1-4,7-11,14,16,36H,5-6,12-13H2,(H,38,39)(H2,33,34,35);3-6,9-13,17,19,34H,2,7-8,14-15H2,1H3,(H2,31,32,33);3-6,9-13,16,18,34H,2,7-8,14-15H2,1H3,(H2,31,32,33);3-6,9-13,17,19,33H,7-8,14-15H2,1-2H3,(H2,30,31,32);2*2-5,8-12,15,17,33H,6-7,13-14H2,1H3,(H2,30,31,32);2*3-6,9-12,16-17,33H,7-8,13-14H2,1-2H3,(H2,30,31,32);2-7,9-10,12-13,17,19,32H,8,11,14-15H2,1H3,(H2,29,30,31);2-5,8-13,17,19,32H,6-7,14-15H2,1H3,(H2,29,30,31);1-4,7-12,15,17,32H,5-6,13-14H2,(H2,29,30,31);2-5,8-12,15,17,32H,6-7,13-14H2,1H3,(H2,29,30,31)/t14-,16+;17-,19+;16-,18+;17-,19+;2*15-,17+;2*16-,17+;2*17-,19+;2*15-,17+/m111111111111/s1
InChIKeyPOFCSDHLBNXOIY-GICZRQIXSA-N
MW6163.05 g/mol
LogP59.51
Rot. Bonds97

About 2-[[3-[2-chloro-4-(2-fluorophenoxy)benzoyl]-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-2,2-difluoroacetic acid;[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethyl-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-3-methyl-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

2-[[3-[2-chloro-4-(2-fluorophenoxy)benzoyl]-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-2,2-difluoroacetic acid;[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethyl-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-3-methyl-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 167643878) has the molecular formula C326H309Cl4F16N39O59 and a molecular weight of 6163.05 g/mol. Its IUPAC name is 2-[[3-[2-chloro-4-(2-fluorophenoxy)benzoyl]-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-2,2-difluoroacetic acid;[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethyl-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-3-methyl-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name2-[[3-[2-chloro-4-(2-fluorophenoxy)benzoyl]-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-2,2-difluoroacetic acid;[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethyl-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-3-methyl-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID167643878
Molecular FormulaC326H309Cl4F16N39O59
Molecular Weight6163.05 g/mol
Exact Mass6157.09
IUPAC Name2-[[3-[2-chloro-4-(2-fluorophenoxy)benzoyl]-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-2,2-difluoroacetic acid;[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethyl-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-3-methyl-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCCOc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CO)OC1.CCc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3C)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cn3)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3cnc(Oc4ccccc4F)cc3C)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3ncc(Oc4ccccc4F)cc3C)c2c1N[C@@H]1CC[C@@H](CO)OC1.Cc1cc(Oc2ccccc2F)ccc1C(=O)c1c[nH]c2nccc(N[C@@H]3CC[C@@H](CO)OC3)c12.O=C(c1ccc(Oc2ccccc2F)cc1Cl)c1c[nH]c2ncc(OC(F)(F)C(=O)O)c(N[C@@H]3CC[C@@H](CO)OC3)c12.O=C(c1ccc(Oc2ccccc2F)cc1Cl)c1c[nH]c2nccc(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C28H23ClF3N3O7.C28H27ClFN3O4.C28H27F2N3O5.C28H28FN3O5.C27H25ClFN3O5.C27H25F2N3O5.2C27H27FN4O5.C27H26FN3O5.C27H26FN3O4.C26H23ClFN3O4.C26H25FN4O5/c29-19-9-15(41-21-4-2-1-3-20(21)30)7-8-17(19)25(37)18-10-33-26-23(18)24(35-14-5-6-16(12-36)40-13-14)22(11-34-26)42-28(31,32)27(38)39;1-2-16-12-31-28-25(26(16)33-17-7-8-19(14-34)36-15-17)21(13-32-28)27(35)20-10-9-18(11-22(20)29)37-24-6-4-3-5-23(24)30;1-2-36-24-13-32-28-25(26(24)33-16-7-8-18(14-34)37-15-16)20(12-31-28)27(35)19-10-9-17(11-22(19)30)38-23-6-4-3-5-21(23)29;1-16-11-18(37-23-6-4-3-5-22(23)29)9-10-20(16)27(34)21-12-30-28-25(21)26(24(35-2)13-31-28)32-17-7-8-19(14-33)36-15-17;1-35-23-12-31-27-24(25(23)32-15-6-7-17(13-33)36-14-15)19(11-30-27)26(34)18-9-8-16(10-20(18)28)37-22-5-3-2-4-21(22)29;1-35-23-12-31-27-24(25(23)32-15-6-7-17(13-33)36-14-15)19(11-30-27)26(34)18-9-8-16(10-21(18)29)37-22-5-3-2-4-20(22)28;1-15-9-23(37-21-6-4-3-5-20(21)28)29-10-18(15)26(34)19-11-30-27-24(19)25(22(35-2)12-31-27)32-16-7-8-17(13-33)36-14-16;1-15-9-18(37-21-6-4-3-5-20(21)28)10-29-24(15)26(34)19-11-30-27-23(19)25(22(35-2)12-31-27)32-16-7-8-17(13-33)36-14-16;1-34-23-13-30-27-24(25(23)31-17-8-11-19(14-32)35-15-17)20(12-29-27)26(33)16-6-9-18(10-7-16)36-22-5-3-2-4-21(22)28;1-16-12-18(35-24-5-3-2-4-22(24)28)8-9-20(16)26(33)21-13-30-27-25(21)23(10-11-29-27)31-17-6-7-19(14-32)34-15-17;27-20-11-16(35-23-4-2-1-3-21(23)28)7-8-18(20)25(33)19-12-30-26-24(19)22(9-10-29-26)31-15-5-6-17(13-32)34-14-15;1-34-22-12-30-26-23(24(22)31-15-6-7-17(13-32)35-14-15)18(11-29-26)25(33)20-9-8-16(10-28-20)36-21-5-3-2-4-19(21)27/h1-4,7-11,14,16,36H,5-6,12-13H2,(H,38,39)(H2,33,34,35);3-6,9-13,17,19,34H,2,7-8,14-15H2,1H3,(H2,31,32,33);3-6,9-13,16,18,34H,2,7-8,14-15H2,1H3,(H2,31,32,33);3-6,9-13,17,19,33H,7-8,14-15H2,1-2H3,(H2,30,31,32);2*2-5,8-12,15,17,33H,6-7,13-14H2,1H3,(H2,30,31,32);2*3-6,9-12,16-17,33H,7-8,13-14H2,1-2H3,(H2,30,31,32);2-7,9-10,12-13,17,19,32H,8,11,14-15H2,1H3,(H2,29,30,31);2-5,8-13,17,19,32H,6-7,14-15H2,1H3,(H2,29,30,31);1-4,7-12,15,17,32H,5-6,13-14H2,(H2,29,30,31);2-5,8-12,15,17,32H,6-7,13-14H2,1H3,(H2,29,30,31)/t14-,16+;17-,19+;16-,18+;17-,19+;2*15-,17+;2*16-,17+;2*17-,19+;2*15-,17+/m111111111111/s1
InChIKeyPOFCSDHLBNXOIY-GICZRQIXSA-N
XLogP59.51
TPSA1316.68 Ų
H-Bond Donors37
H-Bond Acceptors85
Rotatable Bonds97
Heavy Atoms444
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006163.05
LogP ≤ 559.51
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1085

Analyze 2-[[3-[2-chloro-4-(2-fluorophenoxy)benzoyl]-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-2,2-difluoroacetic acid;[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethyl-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-3-methyl-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-chloro-4-(2-fluorophenoxy)benzoyl]-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-2,2-difluoroacetic acid;[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethyl-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-3-methyl-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of 2-[[3-[2-chloro-4-(2-fluorophenoxy)benzoyl]-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-2,2-difluoroacetic acid;[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethyl-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-3-methyl-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 167643878) is 2-[[3-[2-chloro-4-(2-fluorophenoxy)benzoyl]-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-2,2-difluoroacetic acid;[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethyl-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-3-methyl-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for 2-[[3-[2-chloro-4-(2-fluorophenoxy)benzoyl]-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-2,2-difluoroacetic acid;[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethyl-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-3-methyl-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for 2-[[3-[2-chloro-4-(2-fluorophenoxy)benzoyl]-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-2,2-difluoroacetic acid;[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethyl-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-3-methyl-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is CCOc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CO)OC1.CCc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3C)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cn3)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3cnc(Oc4ccccc4F)cc3C)c2c1N[C@@H]1CC[C@@H](CO)OC1.COc1cnc2[nH]cc(C(=O)c3ncc(Oc4ccccc4F)cc3C)c2c1N[C@@H]1CC[C@@H](CO)OC1.Cc1cc(Oc2ccccc2F)ccc1C(=O)c1c[nH]c2nccc(N[C@@H]3CC[C@@H](CO)OC3)c12.O=C(c1ccc(Oc2ccccc2F)cc1Cl)c1c[nH]c2ncc(OC(F)(F)C(=O)O)c(N[C@@H]3CC[C@@H](CO)OC3)c12.O=C(c1ccc(Oc2ccccc2F)cc1Cl)c1c[nH]c2nccc(N[C@@H]3CC[C@@H](CO)OC3)c12.
What is the InChIKey of 2-[[3-[2-chloro-4-(2-fluorophenoxy)benzoyl]-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-2,2-difluoroacetic acid;[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethyl-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-3-methyl-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is POFCSDHLBNXOIY-GICZRQIXSA-N. The full InChI is InChI=1S/C28H23ClF3N3O7.C28H27ClFN3O4.C28H27F2N3O5.C28H28FN3O5.C27H25ClFN3O5.C27H25F2N3O5.2C27H27FN4O5.C27H26FN3O5.C27H26FN3O4.C26H23ClFN3O4.C26H25FN4O5/c29-19-9-15(41-21-4-2-1-3-20(21)30)7-8-17(19)25(37)18-10-33-26-23(18)24(35-14-5-6-16(12-36)40-13-14)22(11-34-26)42-28(31,32)27(38)39;1-2-16-12-31-28-25(26(16)33-17-7-8-19(14-34)36-15-17)21(13-32-28)27(35)20-10-9-18(11-22(20)29)37-24-6-4-3-5-23(24)30;1-2-36-24-13-32-28-25(26(24)33-16-7-8-18(14-34)37-15-16)20(12-31-28)27(35)19-10-9-17(11-22(19)30)38-23-6-4-3-5-21(23)29;1-16-11-18(37-23-6-4-3-5-22(23)29)9-10-20(16)27(34)21-12-30-28-25(21)26(24(35-2)13-31-28)32-17-7-8-19(14-33)36-15-17;1-35-23-12-31-27-24(25(23)32-15-6-7-17(13-33)36-14-15)19(11-30-27)26(34)18-9-8-16(10-20(18)28)37-22-5-3-2-4-21(22)29;1-35-23-12-31-27-24(25(23)32-15-6-7-17(13-33)36-14-15)19(11-30-27)26(34)18-9-8-16(10-21(18)29)37-22-5-3-2-4-20(22)28;1-15-9-23(37-21-6-4-3-5-20(21)28)29-10-18(15)26(34)19-11-30-27-24(19)25(22(35-2)12-31-27)32-16-7-8-17(13-33)36-14-16;1-15-9-18(37-21-6-4-3-5-20(21)28)10-29-24(15)26(34)19-11-30-27-23(19)25(22(35-2)12-31-27)32-16-7-8-17(13-33)36-14-16;1-34-23-13-30-27-24(25(23)31-17-8-11-19(14-32)35-15-17)20(12-29-27)26(33)16-6-9-18(10-7-16)36-22-5-3-2-4-21(22)28;1-16-12-18(35-24-5-3-2-4-22(24)28)8-9-20(16)26(33)21-13-30-27-25(21)23(10-11-29-27)31-17-6-7-19(14-32)34-15-17;27-20-11-16(35-23-4-2-1-3-21(23)28)7-8-18(20)25(33)19-12-30-26-24(19)22(9-10-29-26)31-15-5-6-17(13-32)34-14-15;1-34-22-12-30-26-23(24(22)31-15-6-7-17(13-32)35-14-15)18(11-29-26)25(33)20-9-8-16(10-28-20)36-21-5-3-2-4-19(21)27/h1-4,7-11,14,16,36H,5-6,12-13H2,(H,38,39)(H2,33,34,35);3-6,9-13,17,19,34H,2,7-8,14-15H2,1H3,(H2,31,32,33);3-6,9-13,16,18,34H,2,7-8,14-15H2,1H3,(H2,31,32,33);3-6,9-13,17,19,33H,7-8,14-15H2,1-2H3,(H2,30,31,32);2*2-5,8-12,15,17,33H,6-7,13-14H2,1H3,(H2,30,31,32);2*3-6,9-12,16-17,33H,7-8,13-14H2,1-2H3,(H2,30,31,32);2-7,9-10,12-13,17,19,32H,8,11,14-15H2,1H3,(H2,29,30,31);2-5,8-13,17,19,32H,6-7,14-15H2,1H3,(H2,29,30,31);1-4,7-12,15,17,32H,5-6,13-14H2,(H2,29,30,31);2-5,8-12,15,17,32H,6-7,13-14H2,1H3,(H2,29,30,31)/t14-,16+;17-,19+;16-,18+;17-,19+;2*15-,17+;2*16-,17+;2*17-,19+;2*15-,17+/m111111111111/s1.
What are the key properties of 2-[[3-[2-chloro-4-(2-fluorophenoxy)benzoyl]-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-2,2-difluoroacetic acid;[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethyl-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-3-methyl-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
2-[[3-[2-chloro-4-(2-fluorophenoxy)benzoyl]-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-2,2-difluoroacetic acid;[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethyl-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-3-methyl-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 6163.05 g/mol, XLogP of 59.51, 97 rotatable bonds, 37 hydrogen bond donors, and 85 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-chloro-4-(2-fluorophenoxy)benzoyl]-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-2,2-difluoroacetic acid;[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethyl-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-4-(2-fluorophenoxy)phenyl]methanone;[2-fluoro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)-2-methylphenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-3-methyl-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 167643878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).