cis-methyl (1S,2R)-2-[[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)-1-ethyl-2-[[5-isocyano-4-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide;(3S)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide;(3R)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide

C180H178ClF15N34O20S6 — CID 160709918

IUPACcis-methyl (1S,2R)-2-[[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)-1-ethyl-2-[[5-isocyano-4-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide;(3S)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide;(3R)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)N5CCC(F)(F)C5)C4)c(F)cc3F)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)N5CC[C@@H](C)C5)C4)c(F)cc3F)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)N5CC[C@H](F)C5)C4)c(F)cc3F)c3cc(F)cnc32)cc1.[C-]#[N+]C1(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5ncc(F)cc45)c(F)cc3F)C2)CC1.[C-]#[N+]c1cnc(C[C@H]2CCCC[C@@H]2C(=O)OC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Cl)cc12.[C-]#[N+]c1cnc(C[C@H]2CCCC[C@]2(CC)C(=O)OC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(C)cc12
InChIInChI=1S/C31H33F3N6O3S.C31H33N5O4S.C30H29F5N6O3S.C30H30F4N6O3S.C30H27F3N6O3S.C28H26ClN5O4S/c1-18-6-8-23(9-7-18)44(42,43)40-17-25(24-12-20(32)15-35-30(24)40)28-26(33)14-27(34)29(38-28)36-21-4-3-5-22(13-21)37-31(41)39-11-10-19(2)16-39;1-6-31(30(37)40-5)14-8-7-9-22(31)16-27-33-18-26(32-4)28(35-27)25-19-36(29-24(25)15-21(3)17-34-29)41(38,39)23-12-10-20(2)11-13-23;1-17-5-7-21(8-6-17)45(43,44)41-15-23(22-11-18(31)14-36-28(22)41)26-24(32)13-25(33)27(39-26)37-19-3-2-4-20(12-19)38-29(42)40-10-9-30(34,35)16-40;1-17-5-7-22(8-6-17)44(42,43)40-16-24(23-11-19(32)14-35-29(23)40)27-25(33)13-26(34)28(38-27)36-20-3-2-4-21(12-20)37-30(41)39-10-9-18(31)15-39;1-17-6-8-21(9-7-17)43(41,42)39-16-23(22-12-18(31)15-35-28(22)39)26-24(32)14-25(33)27(38-26)36-19-4-3-5-20(13-19)37-29(40)30(34-2)10-11-30;1-17-8-10-20(11-9-17)39(36,37)34-16-23(22-13-19(29)14-32-27(22)34)26-24(30-2)15-31-25(33-26)12-18-6-4-5-7-21(18)28(35)38-3/h6-9,12,14-15,17,19,21-22H,3-5,10-11,13,16H2,1-2H3,(H,36,38)(H,37,41);10-13,15,17-19,22H,6-9,14,16H2,1-3,5H3;5-8,11,13-15,19-20H,2-4,9-10,12,16H2,1H3,(H,37,39)(H,38,42);5-8,11,13-14,16,18,20-21H,2-4,9-10,12,15H2,1H3,(H,36,38)(H,37,41);6-9,12,14-16,19-20H,3-5,10-11,13H2,1H3,(H,36,38)(H,37,40);8-11,13-16,18,21H,4-7,12H2,1,3H3/t19-,21+,22-;22-,31+;19-,20+;18-,20-,21+;19-,20+;18-,21+/m110001/s1
InChIKeyRRSKJXUHAMMJOK-IRCBSNCTSA-N
MW3650.45 g/mol
LogP34.52
Rot. Bonds38

About cis-methyl (1S,2R)-2-[[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)-1-ethyl-2-[[5-isocyano-4-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide;(3S)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide;(3R)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide

cis-methyl (1S,2R)-2-[[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)-1-ethyl-2-[[5-isocyano-4-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide;(3S)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide;(3R)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide (PubChem CID 160709918) has the molecular formula C180H178ClF15N34O20S6 and a molecular weight of 3650.45 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-[[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)-1-ethyl-2-[[5-isocyano-4-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide;(3S)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide;(3R)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-[[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)-1-ethyl-2-[[5-isocyano-4-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide;(3S)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide;(3R)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide
PubChem CID160709918
Molecular FormulaC180H178ClF15N34O20S6
Molecular Weight3650.45 g/mol
Exact Mass3647.17
IUPAC Namecis-methyl (1S,2R)-2-[[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)-1-ethyl-2-[[5-isocyano-4-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide;(3S)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide;(3R)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)N5CCC(F)(F)C5)C4)c(F)cc3F)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)N5CC[C@@H](C)C5)C4)c(F)cc3F)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)N5CC[C@H](F)C5)C4)c(F)cc3F)c3cc(F)cnc32)cc1.[C-]#[N+]C1(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5ncc(F)cc45)c(F)cc3F)C2)CC1.[C-]#[N+]c1cnc(C[C@H]2CCCC[C@@H]2C(=O)OC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Cl)cc12.[C-]#[N+]c1cnc(C[C@H]2CCCC[C@]2(CC)C(=O)OC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(C)cc12
InChIInChI=1S/C31H33F3N6O3S.C31H33N5O4S.C30H29F5N6O3S.C30H30F4N6O3S.C30H27F3N6O3S.C28H26ClN5O4S/c1-18-6-8-23(9-7-18)44(42,43)40-17-25(24-12-20(32)15-35-30(24)40)28-26(33)14-27(34)29(38-28)36-21-4-3-5-22(13-21)37-31(41)39-11-10-19(2)16-39;1-6-31(30(37)40-5)14-8-7-9-22(31)16-27-33-18-26(32-4)28(35-27)25-19-36(29-24(25)15-21(3)17-34-29)41(38,39)23-12-10-20(2)11-13-23;1-17-5-7-21(8-6-17)45(43,44)41-15-23(22-11-18(31)14-36-28(22)41)26-24(32)13-25(33)27(39-26)37-19-3-2-4-20(12-19)38-29(42)40-10-9-30(34,35)16-40;1-17-5-7-22(8-6-17)44(42,43)40-16-24(23-11-19(32)14-35-29(23)40)27-25(33)13-26(34)28(38-27)36-20-3-2-4-21(12-20)37-30(41)39-10-9-18(31)15-39;1-17-6-8-21(9-7-17)43(41,42)39-16-23(22-12-18(31)15-35-28(22)39)26-24(32)14-25(33)27(38-26)36-19-4-3-5-20(13-19)37-29(40)30(34-2)10-11-30;1-17-8-10-20(11-9-17)39(36,37)34-16-23(22-13-19(29)14-32-27(22)34)26-24(30-2)15-31-25(33-26)12-18-6-4-5-7-21(18)28(35)38-3/h6-9,12,14-15,17,19,21-22H,3-5,10-11,13,16H2,1-2H3,(H,36,38)(H,37,41);10-13,15,17-19,22H,6-9,14,16H2,1-3,5H3;5-8,11,13-15,19-20H,2-4,9-10,12,16H2,1H3,(H,37,39)(H,38,42);5-8,11,13-14,16,18,20-21H,2-4,9-10,12,15H2,1H3,(H,36,38)(H,37,41);6-9,12,14-16,19-20H,3-5,10-11,13H2,1H3,(H,36,38)(H,37,40);8-11,13-16,18,21H,4-7,12H2,1,3H3/t19-,21+,22-;22-,31+;19-,20+;18-,20-,21+;19-,20+;18-,21+/m110001/s1
InChIKeyRRSKJXUHAMMJOK-IRCBSNCTSA-N
XLogP34.52
TPSA654.80 Ų
H-Bond Donors8
H-Bond Acceptors44
Rotatable Bonds38
Heavy Atoms256
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003650.45
LogP ≤ 534.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1044

Analyze cis-methyl (1S,2R)-2-[[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)-1-ethyl-2-[[5-isocyano-4-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide;(3S)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide;(3R)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-[[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)-1-ethyl-2-[[5-isocyano-4-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide;(3S)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide;(3R)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide?
The IUPAC name of cis-methyl (1S,2R)-2-[[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)-1-ethyl-2-[[5-isocyano-4-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide;(3S)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide;(3R)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide (CID 160709918) is cis-methyl (1S,2R)-2-[[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)-1-ethyl-2-[[5-isocyano-4-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide;(3S)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide;(3R)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for cis-methyl (1S,2R)-2-[[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)-1-ethyl-2-[[5-isocyano-4-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide;(3S)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide;(3R)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide?
The canonical SMILES for cis-methyl (1S,2R)-2-[[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)-1-ethyl-2-[[5-isocyano-4-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide;(3S)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide;(3R)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)N5CCC(F)(F)C5)C4)c(F)cc3F)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)N5CC[C@@H](C)C5)C4)c(F)cc3F)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)N5CC[C@H](F)C5)C4)c(F)cc3F)c3cc(F)cnc32)cc1.[C-]#[N+]C1(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5ncc(F)cc45)c(F)cc3F)C2)CC1.[C-]#[N+]c1cnc(C[C@H]2CCCC[C@@H]2C(=O)OC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Cl)cc12.[C-]#[N+]c1cnc(C[C@H]2CCCC[C@]2(CC)C(=O)OC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(C)cc12.
What is the InChIKey of cis-methyl (1S,2R)-2-[[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)-1-ethyl-2-[[5-isocyano-4-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide;(3S)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide;(3R)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide?
The InChIKey is RRSKJXUHAMMJOK-IRCBSNCTSA-N. The full InChI is InChI=1S/C31H33F3N6O3S.C31H33N5O4S.C30H29F5N6O3S.C30H30F4N6O3S.C30H27F3N6O3S.C28H26ClN5O4S/c1-18-6-8-23(9-7-18)44(42,43)40-17-25(24-12-20(32)15-35-30(24)40)28-26(33)14-27(34)29(38-28)36-21-4-3-5-22(13-21)37-31(41)39-11-10-19(2)16-39;1-6-31(30(37)40-5)14-8-7-9-22(31)16-27-33-18-26(32-4)28(35-27)25-19-36(29-24(25)15-21(3)17-34-29)41(38,39)23-12-10-20(2)11-13-23;1-17-5-7-21(8-6-17)45(43,44)41-15-23(22-11-18(31)14-36-28(22)41)26-24(32)13-25(33)27(39-26)37-19-3-2-4-20(12-19)38-29(42)40-10-9-30(34,35)16-40;1-17-5-7-22(8-6-17)44(42,43)40-16-24(23-11-19(32)14-35-29(23)40)27-25(33)13-26(34)28(38-27)36-20-3-2-4-21(12-20)37-30(41)39-10-9-18(31)15-39;1-17-6-8-21(9-7-17)43(41,42)39-16-23(22-12-18(31)15-35-28(22)39)26-24(32)14-25(33)27(38-26)36-19-4-3-5-20(13-19)37-29(40)30(34-2)10-11-30;1-17-8-10-20(11-9-17)39(36,37)34-16-23(22-13-19(29)14-32-27(22)34)26-24(30-2)15-31-25(33-26)12-18-6-4-5-7-21(18)28(35)38-3/h6-9,12,14-15,17,19,21-22H,3-5,10-11,13,16H2,1-2H3,(H,36,38)(H,37,41);10-13,15,17-19,22H,6-9,14,16H2,1-3,5H3;5-8,11,13-15,19-20H,2-4,9-10,12,16H2,1H3,(H,37,39)(H,38,42);5-8,11,13-14,16,18,20-21H,2-4,9-10,12,15H2,1H3,(H,36,38)(H,37,41);6-9,12,14-16,19-20H,3-5,10-11,13H2,1H3,(H,36,38)(H,37,40);8-11,13-16,18,21H,4-7,12H2,1,3H3/t19-,21+,22-;22-,31+;19-,20+;18-,20-,21+;19-,20+;18-,21+/m110001/s1.
What are the key properties of cis-methyl (1S,2R)-2-[[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)-1-ethyl-2-[[5-isocyano-4-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide;(3S)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide;(3R)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide?
cis-methyl (1S,2R)-2-[[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)-1-ethyl-2-[[5-isocyano-4-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide;(3S)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide;(3R)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide has a molecular weight of 3650.45 g/mol, XLogP of 34.52, 38 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-[[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)-1-ethyl-2-[[5-isocyano-4-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]cyclohexane-1-carboxylate;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide;(3S)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide;(3R)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 160709918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).