[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-6-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-4-phenoxyphenyl)methanone;(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C246H223Cl5F7N33O36S — CID 167633551

IUPAC[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-6-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-4-phenoxyphenyl)methanone;(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCc1cc(Oc2ccccc2)cc(C)c1C(=O)c1c[nH]c2nccc(N[C@@H]3CC[C@@H](CO)OC3)c12.Cc1ccc(Oc2ccc(C(=O)c3c[nH]c4nccc(N[C@@H]5CC[C@@H](CO)OC5)c34)c(Cl)c2)cc1.O=C(c1cc(F)c(Oc2ccccc2)cc1Cl)c1c[nH]c2nccc(N[C@@H]3CC[C@@H](CO)OC3)c12.O=C(c1ccc(Oc2ccccc2)cc1F)c1c[nH]c2ncc(F)c(N[C@@H]3CC[C@@H](CO)OC3)c12.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(C)cc(Oc4ccccc4)cc3C)c2c1N[C@@H]1CC[C@@H](CO)OC1.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(F)cc(Oc4ccccc4)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3cc(F)c(Oc4ccccc4)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3F)c2c1N[C@@H]1CC[C@@H](CO)OC1.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3Cl)c2c1N[C@@H]1CC[C@@H](CN=S(C)(C)=O)OC1
InChIInChI=1S/C29H27ClFN5O4S.C29H28N4O4.C28H29N3O4.2C27H22ClFN4O4.C27H26ClN3O4.C27H23FN4O4.C26H23ClFN3O4.C26H23F2N3O4/c1-32-24-15-34-29-26(27(24)36-17-8-9-19(39-16-17)13-35-41(2,3)38)21(14-33-29)28(37)20-11-10-18(12-22(20)30)40-25-7-5-4-6-23(25)31;1-17-11-22(37-20-7-5-4-6-8-20)12-18(2)25(17)28(35)23-13-31-29-26(23)27(24(30-3)14-32-29)33-19-9-10-21(15-34)36-16-19;1-17-12-22(35-20-6-4-3-5-7-20)13-18(2)25(17)27(33)23-14-30-28-26(23)24(10-11-29-28)31-19-8-9-21(15-32)34-16-19;1-30-22-12-32-27-24(25(22)33-15-7-8-17(13-34)36-14-15)19(11-31-27)26(35)18-9-21(29)23(10-20(18)28)37-16-5-3-2-4-6-16;1-30-22-12-32-27-23(25(22)33-15-7-8-17(13-34)36-14-15)19(11-31-27)26(35)24-20(28)9-18(10-21(24)29)37-16-5-3-2-4-6-16;1-16-2-5-18(6-3-16)35-19-8-9-21(23(28)12-19)26(33)22-13-30-27-25(22)24(10-11-29-27)31-17-4-7-20(14-32)34-15-17;1-29-23-13-31-27-24(25(23)32-16-7-8-19(14-33)35-15-16)21(12-30-27)26(34)20-10-9-18(11-22(20)28)36-17-5-3-2-4-6-17;27-20-11-23(35-16-4-2-1-3-5-16)21(28)10-18(20)25(33)19-12-30-26-24(19)22(8-9-29-26)31-15-6-7-17(13-32)34-14-15;27-21-10-17(35-16-4-2-1-3-5-16)8-9-19(21)25(33)20-11-29-26-23(20)24(22(28)12-30-26)31-15-6-7-18(13-32)34-14-15/h4-7,10-12,14-15,17,19H,8-9,13,16H2,2-3H3,(H2,33,34,36);4-8,11-14,19,21,34H,9-10,15-16H2,1-2H3,(H2,31,32,33);3-7,10-14,19,21,32H,8-9,15-16H2,1-2H3,(H2,29,30,31);2*2-6,9-12,15,17,34H,7-8,13-14H2,(H2,31,32,33);2-3,5-6,8-13,17,20,32H,4,7,14-15H2,1H3,(H2,29,30,31);2-6,9-13,16,19,33H,7-8,14-15H2,(H2,30,31,32);1-5,8-12,15,17,32H,6-7,13-14H2,(H2,29,30,31);1-5,8-12,15,18,32H,6-7,13-14H2,(H2,29,30,31)/t17-,19+;2*19-,21+;2*15-,17+;17-,20+;16-,19+;15-,17+;15-,18+/m111111111/s1
InChIKeyODNHSTKGWIMSAI-VPELDITLSA-N
MW4560.00 g/mol
LogP50.11
Rot. Bonds64

About [2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-6-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-4-phenoxyphenyl)methanone;(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-6-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-4-phenoxyphenyl)methanone;(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 167633551) has the molecular formula C246H223Cl5F7N33O36S and a molecular weight of 4560.00 g/mol. Its IUPAC name is [2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-6-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-4-phenoxyphenyl)methanone;(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-6-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-4-phenoxyphenyl)methanone;(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID167633551
Molecular FormulaC246H223Cl5F7N33O36S
Molecular Weight4560.00 g/mol
Exact Mass4554.47
IUPAC Name[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-6-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-4-phenoxyphenyl)methanone;(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCc1cc(Oc2ccccc2)cc(C)c1C(=O)c1c[nH]c2nccc(N[C@@H]3CC[C@@H](CO)OC3)c12.Cc1ccc(Oc2ccc(C(=O)c3c[nH]c4nccc(N[C@@H]5CC[C@@H](CO)OC5)c34)c(Cl)c2)cc1.O=C(c1cc(F)c(Oc2ccccc2)cc1Cl)c1c[nH]c2nccc(N[C@@H]3CC[C@@H](CO)OC3)c12.O=C(c1ccc(Oc2ccccc2)cc1F)c1c[nH]c2ncc(F)c(N[C@@H]3CC[C@@H](CO)OC3)c12.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(C)cc(Oc4ccccc4)cc3C)c2c1N[C@@H]1CC[C@@H](CO)OC1.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(F)cc(Oc4ccccc4)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3cc(F)c(Oc4ccccc4)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3F)c2c1N[C@@H]1CC[C@@H](CO)OC1.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3Cl)c2c1N[C@@H]1CC[C@@H](CN=S(C)(C)=O)OC1
InChIInChI=1S/C29H27ClFN5O4S.C29H28N4O4.C28H29N3O4.2C27H22ClFN4O4.C27H26ClN3O4.C27H23FN4O4.C26H23ClFN3O4.C26H23F2N3O4/c1-32-24-15-34-29-26(27(24)36-17-8-9-19(39-16-17)13-35-41(2,3)38)21(14-33-29)28(37)20-11-10-18(12-22(20)30)40-25-7-5-4-6-23(25)31;1-17-11-22(37-20-7-5-4-6-8-20)12-18(2)25(17)28(35)23-13-31-29-26(23)27(24(30-3)14-32-29)33-19-9-10-21(15-34)36-16-19;1-17-12-22(35-20-6-4-3-5-7-20)13-18(2)25(17)27(33)23-14-30-28-26(23)24(10-11-29-28)31-19-8-9-21(15-32)34-16-19;1-30-22-12-32-27-24(25(22)33-15-7-8-17(13-34)36-14-15)19(11-31-27)26(35)18-9-21(29)23(10-20(18)28)37-16-5-3-2-4-6-16;1-30-22-12-32-27-23(25(22)33-15-7-8-17(13-34)36-14-15)19(11-31-27)26(35)24-20(28)9-18(10-21(24)29)37-16-5-3-2-4-6-16;1-16-2-5-18(6-3-16)35-19-8-9-21(23(28)12-19)26(33)22-13-30-27-25(22)24(10-11-29-27)31-17-4-7-20(14-32)34-15-17;1-29-23-13-31-27-24(25(23)32-16-7-8-19(14-33)35-15-16)21(12-30-27)26(34)20-10-9-18(11-22(20)28)36-17-5-3-2-4-6-17;27-20-11-23(35-16-4-2-1-3-5-16)21(28)10-18(20)25(33)19-12-30-26-24(19)22(8-9-29-26)31-15-6-7-17(13-32)34-14-15;27-21-10-17(35-16-4-2-1-3-5-16)8-9-19(21)25(33)20-11-29-26-23(20)24(22(28)12-30-26)31-15-6-7-18(13-32)34-14-15/h4-7,10-12,14-15,17,19H,8-9,13,16H2,2-3H3,(H2,33,34,36);4-8,11-14,19,21,34H,9-10,15-16H2,1-2H3,(H2,31,32,33);3-7,10-14,19,21,32H,8-9,15-16H2,1-2H3,(H2,29,30,31);2*2-6,9-12,15,17,34H,7-8,13-14H2,(H2,31,32,33);2-3,5-6,8-13,17,20,32H,4,7,14-15H2,1H3,(H2,29,30,31);2-6,9-13,16,19,33H,7-8,14-15H2,(H2,30,31,32);1-5,8-12,15,17,32H,6-7,13-14H2,(H2,29,30,31);1-5,8-12,15,18,32H,6-7,13-14H2,(H2,29,30,31)/t17-,19+;2*19-,21+;2*15-,17+;17-,20+;16-,19+;15-,17+;15-,18+/m111111111/s1
InChIKeyODNHSTKGWIMSAI-VPELDITLSA-N
XLogP50.11
TPSA899.23 Ų
H-Bond Donors26
H-Bond Acceptors55
Rotatable Bonds64
Heavy Atoms328
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004560.00
LogP ≤ 550.11
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1055

Analyze [2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-6-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-4-phenoxyphenyl)methanone;(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone with MolForge

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Related Compounds

[4-[[6-[[3-[3-chloro-4-[4-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenoxy]phenyl]-hydroxymethyl]-4-methoxyoxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-[3-[[5-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methoxyoxan-2-yl]-hydroxymethyl]phenoxy]-2-methylphenyl]methanone
CID 156387232
[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-(2,2-difluoroethenoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-hydroxy-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-(2,2,2-trifluoroethoxy)-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]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone;[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)phenyl]methanone
CID 167558974
CID 167643878
CID 167643878
CID 167698599
CID 167698599
tert-butyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-[(2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 157130900
[(2S,5R)-5-aminooxan-2-yl]methanol;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tris(carbon dioxide);2-chloro-4-fluoro-1-isocyanobenzene;2-chloro-1-isocyano-4-phenoxybenzene;bis(2-chloro-1-methyl-4-phenoxybenzene);1-chloro-3-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;phenol;hydroiodide
CID 157227655
azane;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;carbon dioxide;2-chloro-1-methyl-4-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-oxan-2-yl]methanol;hydroiodide
CID 158193416
(4-butoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-chloro-5-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[3-(ethoxymethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(2-methoxyethoxy)phenyl]methanone;methane
CID 158895630
[(2S,5R)-5-aminooxan-2-yl]methanol;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;carbon dioxide;2-chloro-1-methyl-4-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydroiodide
CID 159299781
[4-[(4-aminocyclohexyl)amino]-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[(4-aminocyclohexyl)amino]-2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;(4-butoxy-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one;[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 159319560
tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 159527435
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine;[4-(1H-benzimidazol-2-ylmethoxy)-3-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;[4-(1H-benzimidazol-2-ylmethoxy)-3-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[4-(1H-benzimidazol-2-ylmethoxy)-3-methoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;2-[[2-fluoro-4-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole;2-[[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole;2-[[2-methoxy-4-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole;2-[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole
CID 159719095

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-6-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-4-phenoxyphenyl)methanone;(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of [2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-6-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-4-phenoxyphenyl)methanone;(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 167633551) is [2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-6-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-4-phenoxyphenyl)methanone;(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for [2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-6-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-4-phenoxyphenyl)methanone;(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for [2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-6-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-4-phenoxyphenyl)methanone;(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is Cc1cc(Oc2ccccc2)cc(C)c1C(=O)c1c[nH]c2nccc(N[C@@H]3CC[C@@H](CO)OC3)c12.Cc1ccc(Oc2ccc(C(=O)c3c[nH]c4nccc(N[C@@H]5CC[C@@H](CO)OC5)c34)c(Cl)c2)cc1.O=C(c1cc(F)c(Oc2ccccc2)cc1Cl)c1c[nH]c2nccc(N[C@@H]3CC[C@@H](CO)OC3)c12.O=C(c1ccc(Oc2ccccc2)cc1F)c1c[nH]c2ncc(F)c(N[C@@H]3CC[C@@H](CO)OC3)c12.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(C)cc(Oc4ccccc4)cc3C)c2c1N[C@@H]1CC[C@@H](CO)OC1.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(F)cc(Oc4ccccc4)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3cc(F)c(Oc4ccccc4)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3F)c2c1N[C@@H]1CC[C@@H](CO)OC1.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3Cl)c2c1N[C@@H]1CC[C@@H](CN=S(C)(C)=O)OC1.
What is the InChIKey of [2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-6-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-4-phenoxyphenyl)methanone;(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is ODNHSTKGWIMSAI-VPELDITLSA-N. The full InChI is InChI=1S/C29H27ClFN5O4S.C29H28N4O4.C28H29N3O4.2C27H22ClFN4O4.C27H26ClN3O4.C27H23FN4O4.C26H23ClFN3O4.C26H23F2N3O4/c1-32-24-15-34-29-26(27(24)36-17-8-9-19(39-16-17)13-35-41(2,3)38)21(14-33-29)28(37)20-11-10-18(12-22(20)30)40-25-7-5-4-6-23(25)31;1-17-11-22(37-20-7-5-4-6-8-20)12-18(2)25(17)28(35)23-13-31-29-26(23)27(24(30-3)14-32-29)33-19-9-10-21(15-34)36-16-19;1-17-12-22(35-20-6-4-3-5-7-20)13-18(2)25(17)27(33)23-14-30-28-26(23)24(10-11-29-28)31-19-8-9-21(15-32)34-16-19;1-30-22-12-32-27-24(25(22)33-15-7-8-17(13-34)36-14-15)19(11-31-27)26(35)18-9-21(29)23(10-20(18)28)37-16-5-3-2-4-6-16;1-30-22-12-32-27-23(25(22)33-15-7-8-17(13-34)36-14-15)19(11-31-27)26(35)24-20(28)9-18(10-21(24)29)37-16-5-3-2-4-6-16;1-16-2-5-18(6-3-16)35-19-8-9-21(23(28)12-19)26(33)22-13-30-27-25(22)24(10-11-29-27)31-17-4-7-20(14-32)34-15-17;1-29-23-13-31-27-24(25(23)32-16-7-8-19(14-33)35-15-16)21(12-30-27)26(34)20-10-9-18(11-22(20)28)36-17-5-3-2-4-6-17;27-20-11-23(35-16-4-2-1-3-5-16)21(28)10-18(20)25(33)19-12-30-26-24(19)22(8-9-29-26)31-15-6-7-17(13-32)34-14-15;27-21-10-17(35-16-4-2-1-3-5-16)8-9-19(21)25(33)20-11-29-26-23(20)24(22(28)12-30-26)31-15-6-7-18(13-32)34-14-15/h4-7,10-12,14-15,17,19H,8-9,13,16H2,2-3H3,(H2,33,34,36);4-8,11-14,19,21,34H,9-10,15-16H2,1-2H3,(H2,31,32,33);3-7,10-14,19,21,32H,8-9,15-16H2,1-2H3,(H2,29,30,31);2*2-6,9-12,15,17,34H,7-8,13-14H2,(H2,31,32,33);2-3,5-6,8-13,17,20,32H,4,7,14-15H2,1H3,(H2,29,30,31);2-6,9-13,16,19,33H,7-8,14-15H2,(H2,30,31,32);1-5,8-12,15,17,32H,6-7,13-14H2,(H2,29,30,31);1-5,8-12,15,18,32H,6-7,13-14H2,(H2,29,30,31)/t17-,19+;2*19-,21+;2*15-,17+;17-,20+;16-,19+;15-,17+;15-,18+/m111111111/s1.
What are the key properties of [2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-6-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-4-phenoxyphenyl)methanone;(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-6-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-4-phenoxyphenyl)methanone;(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 4560.00 g/mol, XLogP of 50.11, 64 rotatable bonds, 26 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-6-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-chloro-5-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(4-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2,6-dimethyl-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-4-phenoxyphenyl)methanone;(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 167633551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).