6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3,5-difluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;cis-methyl (1R,3S)-3-[[4-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,2R)-2-[[4-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methyl (2R,3R)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate

C145H145Cl3F6N22O17S5 — CID 159024152

IUPAC6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3,5-difluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;cis-methyl (1R,3S)-3-[[4-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,2R)-2-[[4-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methyl (2R,3R)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(Cl)nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1.COC(=O)[C@H]1CCCC[C@@H]1Cc1ncc(C)c(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1.Cc1ccc(S(=O)(=O)n2cc(-c3nc(C[C@H]4CCC[C@@H](CC(=O)N5CCCC5)C4)c(F)cc3C)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4C5CCC(CC5)[C@@H]4C)c(F)cc3F)c3cc(Cl)cnc32)cc1.[C-]#[N+]c1cnc(C[C@H]2CCC[C@@H](C(=O)OC)C2)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Cl)cc12
InChIInChI=1S/C33H36F2N4O3S.C28H27ClF2N4O2S.C28H27ClFN5O4S.C28H26ClN5O4S.C28H29FN4O4S/c1-21-8-10-26(11-9-21)43(41,42)39-20-28(27-18-25(34)19-36-33(27)39)32-22(2)14-29(35)30(37-32)16-23-6-5-7-24(15-23)17-31(40)38-12-3-4-13-38;1-15-3-9-20(10-4-15)38(36,37)35-14-22(21-11-19(29)13-32-28(21)35)26-23(30)12-24(31)27(34-26)33-25-16(2)17-5-7-18(25)8-6-17;1-15-3-9-19(10-4-15)40(37,38)35-14-22(21-11-18(30)13-31-26(21)35)25-32-23(33-28(29)34-25)12-20-16-5-7-17(8-6-16)24(20)27(36)39-2;1-17-7-9-21(10-8-17)39(36,37)34-16-23(22-13-20(29)14-32-27(22)34)26-24(30-2)15-31-25(33-26)12-18-5-4-6-19(11-18)28(35)38-3;1-17-8-10-21(11-9-17)38(35,36)33-16-24(23-13-20(29)15-31-27(23)33)26-18(2)14-30-25(32-26)12-19-6-4-5-7-22(19)28(34)37-3/h8-11,14,18-20,23-24H,3-7,12-13,15-17H2,1-2H3;3-4,9-14,16-18,25H,5-8H2,1-2H3,(H,33,34);3-4,9-11,13-14,16-17,20,24H,5-8,12H2,1-2H3;7-10,13-16,18-19H,4-6,11-12H2,1,3H3;8-11,13-16,19,22H,4-7,12H2,1-3H3/t23-,24+;16-,17?,18?,25+;16?,17?,20-,24-;18-,19+;19-,22+/m00101/s1
InChIKeyJUBUDRHSLYBUPL-VZPAXBTNSA-N
MW2848.57 g/mol
LogP29.17
Rot. Bonds30

About 6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3,5-difluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;cis-methyl (1R,3S)-3-[[4-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,2R)-2-[[4-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methyl (2R,3R)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate

6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3,5-difluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;cis-methyl (1R,3S)-3-[[4-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,2R)-2-[[4-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methyl (2R,3R)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 159024152) has the molecular formula C145H145Cl3F6N22O17S5 and a molecular weight of 2848.57 g/mol. Its IUPAC name is 6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3,5-difluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;cis-methyl (1R,3S)-3-[[4-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,2R)-2-[[4-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methyl (2R,3R)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Name6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3,5-difluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;cis-methyl (1R,3S)-3-[[4-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,2R)-2-[[4-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methyl (2R,3R)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID159024152
Molecular FormulaC145H145Cl3F6N22O17S5
Molecular Weight2848.57 g/mol
Exact Mass2844.87
IUPAC Name6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3,5-difluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;cis-methyl (1R,3S)-3-[[4-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,2R)-2-[[4-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methyl (2R,3R)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(Cl)nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1.COC(=O)[C@H]1CCCC[C@@H]1Cc1ncc(C)c(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1.Cc1ccc(S(=O)(=O)n2cc(-c3nc(C[C@H]4CCC[C@@H](CC(=O)N5CCCC5)C4)c(F)cc3C)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4C5CCC(CC5)[C@@H]4C)c(F)cc3F)c3cc(Cl)cnc32)cc1.[C-]#[N+]c1cnc(C[C@H]2CCC[C@@H](C(=O)OC)C2)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Cl)cc12
InChIInChI=1S/C33H36F2N4O3S.C28H27ClF2N4O2S.C28H27ClFN5O4S.C28H26ClN5O4S.C28H29FN4O4S/c1-21-8-10-26(11-9-21)43(41,42)39-20-28(27-18-25(34)19-36-33(27)39)32-22(2)14-29(35)30(37-32)16-23-6-5-7-24(15-23)17-31(40)38-12-3-4-13-38;1-15-3-9-20(10-4-15)38(36,37)35-14-22(21-11-19(29)13-32-28(21)35)26-23(30)12-24(31)27(34-26)33-25-16(2)17-5-7-18(25)8-6-17;1-15-3-9-19(10-4-15)40(37,38)35-14-22(21-11-18(30)13-31-26(21)35)25-32-23(33-28(29)34-25)12-20-16-5-7-17(8-6-16)24(20)27(36)39-2;1-17-7-9-21(10-8-17)39(36,37)34-16-23(22-13-20(29)14-32-27(22)34)26-24(30-2)15-31-25(33-26)12-18-5-4-6-19(11-18)28(35)38-3;1-17-8-10-21(11-9-17)38(35,36)33-16-24(23-13-20(29)15-31-27(23)33)26-18(2)14-30-25(32-26)12-19-6-4-5-7-22(19)28(34)37-3/h8-11,14,18-20,23-24H,3-7,12-13,15-17H2,1-2H3;3-4,9-14,16-18,25H,5-8H2,1-2H3,(H,33,34);3-4,9-11,13-14,16-17,20,24H,5-8,12H2,1-2H3;7-10,13-16,18-19H,4-6,11-12H2,1,3H3;8-11,13-16,19,22H,4-7,12H2,1-3H3/t23-,24+;16-,17?,18?,25+;16?,17?,20-,24-;18-,19+;19-,22+/m00101/s1
InChIKeyJUBUDRHSLYBUPL-VZPAXBTNSA-N
XLogP29.17
TPSA491.41 Ų
H-Bond Donors1
H-Bond Acceptors37
Rotatable Bonds30
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002848.57
LogP ≤ 529.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3,5-difluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;cis-methyl (1R,3S)-3-[[4-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,2R)-2-[[4-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methyl (2R,3R)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 157984107
methyl (2S,3S)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2R,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 158271238
3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 159121584
carbon dioxide;2,6-dichloro-4-(trifluoromethyl)pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-methylbicyclo[2.2.2]octan-2-amine;methyl (2S,3S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 159593297
3-(5-isocyano-2-methylsulfonylpyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine;methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-isocyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-isocyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 160070573
tert-butyl 2-[(1R,3S)-3-aminocyclohexyl]acetate;tert-butyl N-[(1R)-3-[(6-chloro-3-fluoro-5-methyl-2-pyridinyl)methyl]cyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]carbamate;2,6-dichloro-3-fluoro-5-(trifluoromethyl)pyridine;(1R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexan-1-amine;2-[(1R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone;methane
CID 160143126
CID 160709918
CID 160709918
CID 161971527
CID 161971527
(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;5-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-2-amine;5-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-2-amine;methyl (2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 157917301
2-anilino-N-benzyl-N-[1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;2-anilino-N-benzyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonyl-4-[3-(2-phenylethyl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidine;1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-one;phenylmethanamine;3-phenylpropanoic acid;piperidin-3-one
CID 158193792
2-[(1R,3S)-3-[[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-5-isocyano-2-pyridinyl]methyl]cyclohexyl]-1-piperidin-1-ylethanone;3-[(1R)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea;N-[(1R)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]cyclohexyl]-1-[(3R)-3-methylpyrrolidin-1-yl]ethanone;2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]cyclohexyl]-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone
CID 158517306
sodium;2-(3-aminophenyl)acetic acid;1-(4-aminopiperidin-1-yl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]phenyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]phenyl]acetic acid;(E)-N-[1-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]phenyl]acetyl]piperidin-4-yl]-4-(dimethylamino)but-2-enamide;tert-butyl N-[1-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]phenyl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[1-[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]piperidin-4-yl]but-2-enamide;hydroxide;hydrochloride
CID 158868467

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3,5-difluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;cis-methyl (1R,3S)-3-[[4-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,2R)-2-[[4-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methyl (2R,3R)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of 6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3,5-difluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;cis-methyl (1R,3S)-3-[[4-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,2R)-2-[[4-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methyl (2R,3R)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate (CID 159024152) is 6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3,5-difluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;cis-methyl (1R,3S)-3-[[4-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,2R)-2-[[4-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methyl (2R,3R)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for 6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3,5-difluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;cis-methyl (1R,3S)-3-[[4-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,2R)-2-[[4-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methyl (2R,3R)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for 6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3,5-difluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;cis-methyl (1R,3S)-3-[[4-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,2R)-2-[[4-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methyl (2R,3R)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(Cl)nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1.COC(=O)[C@H]1CCCC[C@@H]1Cc1ncc(C)c(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1.Cc1ccc(S(=O)(=O)n2cc(-c3nc(C[C@H]4CCC[C@@H](CC(=O)N5CCCC5)C4)c(F)cc3C)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4C5CCC(CC5)[C@@H]4C)c(F)cc3F)c3cc(Cl)cnc32)cc1.[C-]#[N+]c1cnc(C[C@H]2CCC[C@@H](C(=O)OC)C2)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Cl)cc12.
What is the InChIKey of 6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3,5-difluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;cis-methyl (1R,3S)-3-[[4-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,2R)-2-[[4-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methyl (2R,3R)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is JUBUDRHSLYBUPL-VZPAXBTNSA-N. The full InChI is InChI=1S/C33H36F2N4O3S.C28H27ClF2N4O2S.C28H27ClFN5O4S.C28H26ClN5O4S.C28H29FN4O4S/c1-21-8-10-26(11-9-21)43(41,42)39-20-28(27-18-25(34)19-36-33(27)39)32-22(2)14-29(35)30(37-32)16-23-6-5-7-24(15-23)17-31(40)38-12-3-4-13-38;1-15-3-9-20(10-4-15)38(36,37)35-14-22(21-11-19(29)13-32-28(21)35)26-23(30)12-24(31)27(34-26)33-25-16(2)17-5-7-18(25)8-6-17;1-15-3-9-19(10-4-15)40(37,38)35-14-22(21-11-18(30)13-31-26(21)35)25-32-23(33-28(29)34-25)12-20-16-5-7-17(8-6-16)24(20)27(36)39-2;1-17-7-9-21(10-8-17)39(36,37)34-16-23(22-13-20(29)14-32-27(22)34)26-24(30-2)15-31-25(33-26)12-18-5-4-6-19(11-18)28(35)38-3;1-17-8-10-21(11-9-17)38(35,36)33-16-24(23-13-20(29)15-31-27(23)33)26-18(2)14-30-25(32-26)12-19-6-4-5-7-22(19)28(34)37-3/h8-11,14,18-20,23-24H,3-7,12-13,15-17H2,1-2H3;3-4,9-14,16-18,25H,5-8H2,1-2H3,(H,33,34);3-4,9-11,13-14,16-17,20,24H,5-8,12H2,1-2H3;7-10,13-16,18-19H,4-6,11-12H2,1,3H3;8-11,13-16,19,22H,4-7,12H2,1-3H3/t23-,24+;16-,17?,18?,25+;16?,17?,20-,24-;18-,19+;19-,22+/m00101/s1.
What are the key properties of 6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3,5-difluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;cis-methyl (1R,3S)-3-[[4-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,2R)-2-[[4-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methyl (2R,3R)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3,5-difluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;cis-methyl (1R,3S)-3-[[4-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,2R)-2-[[4-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methyl (2R,3R)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 2848.57 g/mol, XLogP of 29.17, 30 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3,5-difluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;cis-methyl (1R,3S)-3-[[4-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,2R)-2-[[4-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;methyl (2R,3R)-3-[[4-chloro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3,5-triazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 159024152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).