(2S,4R)-1-[(2S)-2-tert-butyl-7-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-4-oxoheptanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C208H229F9N28O32S8 — CID 158233415

IUPAC(2S,4R)-1-[(2S)-2-tert-butyl-7-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-4-oxoheptanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CN1CCC(CN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7C[C@H](O)[C@@H](F)C7)c6F)c5c4)cc3)CC2)CC1)C(C)(C)C.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(OCC(=O)C[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc32)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(OCCCC(=O)C[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)c4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(OCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)c4)cc23)c1F
InChIInChI=1S/C59H70F3N11O7S2.C50H54F2N6O8S2.C50H52F2N4O8S2.C49H53F2N7O9S2/c1-35(63-26-37-6-8-40(9-7-37)55-36(2)66-34-81-55)49-25-43(74)30-73(49)58(78)56(59(3,4)5)67-51(76)33-69-18-16-38(17-19-69)29-70-20-22-71(23-21-70)42-12-10-39(11-13-42)41-24-44-45(28-65-57(44)64-27-41)54(77)52-46(60)14-15-48(53(52)62)68-82(79,80)72-31-47(61)50(75)32-72;1-6-19-68(64,65)57-41-17-16-40(51)43(44(41)52)45(61)38-26-54-47-37(38)21-33(25-53-47)32-9-7-11-36(20-32)66-18-8-10-34(59)22-39(50(3,4)5)49(63)58-27-35(60)23-42(58)48(62)55-24-30-12-14-31(15-13-30)46-29(2)56-28-67-46;1-6-19-66(62,63)27-33-13-17-41(51)44(45(33)52)46(59)38-16-18-42-39(38)20-34(24-53-42)31-11-14-37(15-12-31)64-26-36(58)21-40(50(3,4)5)49(61)56-25-35(57)22-43(56)48(60)54-23-30-7-9-32(10-8-30)47-29(2)55-28-65-47;1-6-18-69(64,65)57-38-15-14-37(50)41(42(38)51)43(61)36-24-53-46-35(36)20-32(23-52-46)31-8-7-9-34(19-31)67-17-16-66-26-40(60)56-45(49(3,4)5)48(63)58-25-33(59)21-39(58)47(62)54-22-29-10-12-30(13-11-29)44-28(2)55-27-68-44/h6-15,24,27-28,34,38,43,47,49-50,56,63,68,74-75H,1,16-23,25-26,29-33H2,2-5H3,(H,64,65)(H,67,76);7,9,11-17,20-21,25-26,28,35,39,42,57,60H,6,8,10,18-19,22-24,27H2,1-5H3,(H,53,54)(H,55,62);7-17,20,24,28,35,40,43,57H,6,18-19,21-23,25-27H2,1-5H3,(H,54,60);7-15,19-20,23-24,27,33,39,45,57,59H,6,16-18,21-22,25-26H2,1-5H3,(H,52,53)(H,54,62)(H,56,60)/t43-,47+,49+,50+,56-;35-,39-,42+;35-,40-,43+;33-,39+,45-/m1111/s1
InChIKeyGEQVYNBJXLNYGU-VFOUMACUSA-N
MW4060.80 g/mol
LogP29.27
Rot. Bonds73

About (2S,4R)-1-[(2S)-2-tert-butyl-7-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-4-oxoheptanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-tert-butyl-7-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-4-oxoheptanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 158233415) has the molecular formula C208H229F9N28O32S8 and a molecular weight of 4060.80 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-tert-butyl-7-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-4-oxoheptanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-tert-butyl-7-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-4-oxoheptanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID158233415
Molecular FormulaC208H229F9N28O32S8
Molecular Weight4060.80 g/mol
Exact Mass4057.48
IUPAC Name(2S,4R)-1-[(2S)-2-tert-butyl-7-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-4-oxoheptanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CN1CCC(CN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7C[C@H](O)[C@@H](F)C7)c6F)c5c4)cc3)CC2)CC1)C(C)(C)C.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(OCC(=O)C[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc32)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(OCCCC(=O)C[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)c4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(OCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)c4)cc23)c1F
InChIInChI=1S/C59H70F3N11O7S2.C50H54F2N6O8S2.C50H52F2N4O8S2.C49H53F2N7O9S2/c1-35(63-26-37-6-8-40(9-7-37)55-36(2)66-34-81-55)49-25-43(74)30-73(49)58(78)56(59(3,4)5)67-51(76)33-69-18-16-38(17-19-69)29-70-20-22-71(23-21-70)42-12-10-39(11-13-42)41-24-44-45(28-65-57(44)64-27-41)54(77)52-46(60)14-15-48(53(52)62)68-82(79,80)72-31-47(61)50(75)32-72;1-6-19-68(64,65)57-41-17-16-40(51)43(44(41)52)45(61)38-26-54-47-37(38)21-33(25-53-47)32-9-7-11-36(20-32)66-18-8-10-34(59)22-39(50(3,4)5)49(63)58-27-35(60)23-42(58)48(62)55-24-30-12-14-31(15-13-30)46-29(2)56-28-67-46;1-6-19-66(62,63)27-33-13-17-41(51)44(45(33)52)46(59)38-16-18-42-39(38)20-34(24-53-42)31-11-14-37(15-12-31)64-26-36(58)21-40(50(3,4)5)49(61)56-25-35(57)22-43(56)48(60)54-23-30-7-9-32(10-8-30)47-29(2)55-28-65-47;1-6-18-69(64,65)57-38-15-14-37(50)41(42(38)51)43(61)36-24-53-46-35(36)20-32(23-52-46)31-8-7-9-34(19-31)67-17-16-66-26-40(60)56-45(49(3,4)5)48(63)58-25-33(59)21-39(58)47(62)54-22-29-10-12-30(13-11-29)44-28(2)55-27-68-44/h6-15,24,27-28,34,38,43,47,49-50,56,63,68,74-75H,1,16-23,25-26,29-33H2,2-5H3,(H,64,65)(H,67,76);7,9,11-17,20-21,25-26,28,35,39,42,57,60H,6,8,10,18-19,22-24,27H2,1-5H3,(H,53,54)(H,55,62);7-17,20,24,28,35,40,43,57H,6,18-19,21-23,25-27H2,1-5H3,(H,54,60);7-15,19-20,23-24,27,33,39,45,57,59H,6,16-18,21-22,25-26H2,1-5H3,(H,52,53)(H,54,62)(H,56,60)/t43-,47+,49+,50+,56-;35-,39-,42+;35-,40-,43+;33-,39+,45-/m1111/s1
InChIKeyGEQVYNBJXLNYGU-VFOUMACUSA-N
XLogP29.27
TPSA815.36 Ų
H-Bond Donors17
H-Bond Acceptors48
Rotatable Bonds73
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004060.80
LogP ≤ 529.27
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1048

Analyze (2S,4R)-1-[(2S)-2-tert-butyl-7-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-4-oxoheptanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-[2-[2-[2-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
CID 159522813
2-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
CID 159751895
2-[4-[3-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]propyl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
CID 159751898
(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 149033523
(2S,4R)-1-[(2S)-2-[[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155013346
(2S,4R)-1-[(2S)-2-[[2-[2-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 135147222
(2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155013313
[(2R)-2-[[(2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl] 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoate
CID 146502441
(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 154606153
(2S,4R)-1-[2-[[2-[4-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146502359
5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-3-methylphenyl]-4-methyl-1,3-thiazole
CID 175151295
(2S,4R)-1-[2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 146502391

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-tert-butyl-7-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-4-oxoheptanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-tert-butyl-7-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-4-oxoheptanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 158233415) is (2S,4R)-1-[(2S)-2-tert-butyl-7-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-4-oxoheptanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-tert-butyl-7-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-4-oxoheptanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-tert-butyl-7-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-4-oxoheptanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CN1CCC(CN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7C[C@H](O)[C@@H](F)C7)c6F)c5c4)cc3)CC2)CC1)C(C)(C)C.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(OCC(=O)C[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc32)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(OCCCC(=O)C[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)c4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(OCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)c4)cc23)c1F.
What is the InChIKey of (2S,4R)-1-[(2S)-2-tert-butyl-7-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-4-oxoheptanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is GEQVYNBJXLNYGU-VFOUMACUSA-N. The full InChI is InChI=1S/C59H70F3N11O7S2.C50H54F2N6O8S2.C50H52F2N4O8S2.C49H53F2N7O9S2/c1-35(63-26-37-6-8-40(9-7-37)55-36(2)66-34-81-55)49-25-43(74)30-73(49)58(78)56(59(3,4)5)67-51(76)33-69-18-16-38(17-19-69)29-70-20-22-71(23-21-70)42-12-10-39(11-13-42)41-24-44-45(28-65-57(44)64-27-41)54(77)52-46(60)14-15-48(53(52)62)68-82(79,80)72-31-47(61)50(75)32-72;1-6-19-68(64,65)57-41-17-16-40(51)43(44(41)52)45(61)38-26-54-47-37(38)21-33(25-53-47)32-9-7-11-36(20-32)66-18-8-10-34(59)22-39(50(3,4)5)49(63)58-27-35(60)23-42(58)48(62)55-24-30-12-14-31(15-13-30)46-29(2)56-28-67-46;1-6-19-66(62,63)27-33-13-17-41(51)44(45(33)52)46(59)38-16-18-42-39(38)20-34(24-53-42)31-11-14-37(15-12-31)64-26-36(58)21-40(50(3,4)5)49(61)56-25-35(57)22-43(56)48(60)54-23-30-7-9-32(10-8-30)47-29(2)55-28-65-47;1-6-18-69(64,65)57-38-15-14-37(50)41(42(38)51)43(61)36-24-53-46-35(36)20-32(23-52-46)31-8-7-9-34(19-31)67-17-16-66-26-40(60)56-45(49(3,4)5)48(63)58-25-33(59)21-39(58)47(62)54-22-29-10-12-30(13-11-29)44-28(2)55-27-68-44/h6-15,24,27-28,34,38,43,47,49-50,56,63,68,74-75H,1,16-23,25-26,29-33H2,2-5H3,(H,64,65)(H,67,76);7,9,11-17,20-21,25-26,28,35,39,42,57,60H,6,8,10,18-19,22-24,27H2,1-5H3,(H,53,54)(H,55,62);7-17,20,24,28,35,40,43,57H,6,18-19,21-23,25-27H2,1-5H3,(H,54,60);7-15,19-20,23-24,27,33,39,45,57,59H,6,16-18,21-22,25-26H2,1-5H3,(H,52,53)(H,54,62)(H,56,60)/t43-,47+,49+,50+,56-;35-,39-,42+;35-,40-,43+;33-,39+,45-/m1111/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-tert-butyl-7-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-4-oxoheptanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-tert-butyl-7-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-4-oxoheptanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 4060.80 g/mol, XLogP of 29.27, 73 rotatable bonds, 17 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-tert-butyl-7-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-4-oxoheptanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158233415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).