(3R)-N-[2,4-difluoro-3-[5-[4-[4-[[6-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[7-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]-2,7-diazaspiro[3.4]octan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[3-[5-[4-[6-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C186H179F12N31O21S4 — CID 163731472

IUPAC(3R)-N-[2,4-difluoro-3-[5-[4-[4-[[6-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[7-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]-2,7-diazaspiro[3.4]octan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[3-[5-[4-[6-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESC=C1CCC(N2Cc3cc(C4CC5(C4)CN(CC4CCN(c6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc6)CC4)C5)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCCN4CCC5(C4)CN(c4ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc4)C5)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(Cc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc5)CC4)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(C#CCN4CC5(C4)CN(c4ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc4)C5)ccc3C2=O)C(=O)C1
InChIInChI=1S/C50H51F3N8O5S.C47H47F3N8O5S.C46H40F3N7O6S.C43H41F3N8O5S/c1-29-2-11-43(48(63)56-29)61-25-34-18-32(5-8-38(34)49(61)64)35-20-50(21-35)27-58(28-50)24-30-12-15-59(16-13-30)37-6-3-31(4-7-37)33-19-39-40(23-55-47(39)54-22-33)46(62)44-41(52)9-10-42(45(44)53)57-67(65,66)60-17-14-36(51)26-60;1-28-4-13-40(45(60)53-28)58-23-32-19-29(5-10-35(32)46(58)61)3-2-16-55-18-15-47(25-55)26-56(27-47)34-8-6-30(7-9-34)31-20-36-37(22-52-44(36)51-21-31)43(59)41-38(49)11-12-39(42(41)50)54-64(62,63)57-17-14-33(48)24-57;47-31-13-15-55(22-31)63(61,62)52-38-11-10-37(48)41(42(38)49)43(59)36-20-51-44-35(36)17-29(19-50-44)28-4-6-32(7-5-28)54-25-46(26-54)23-53(24-46)14-1-2-27-3-9-34-30(16-27)21-56(45(34)60)39-12-8-33(57)18-40(39)58;1-25-2-11-37(42(56)49-25)54-23-29-18-31(7-8-32(29)43(54)57)52-16-14-51(15-17-52)22-26-3-5-27(6-4-26)28-19-33-34(21-48-41(33)47-20-28)40(55)38-35(45)9-10-36(39(38)46)50-60(58,59)53-13-12-30(44)24-53/h3-10,18-19,22-23,30,35-36,43,57H,1-2,11-17,20-21,24-28H2,(H,54,55)(H,56,63);5-12,19-22,33,40,54H,1-4,13-18,23-27H2,(H,51,52)(H,53,60);3-7,9-11,16-17,19-20,31,39,52H,8,12-15,18,21-26H2,(H,50,51);3-10,18-21,30,37,50H,1-2,11-17,22-24H2,(H,47,48)(H,49,56)/t36-,43?;33-,40?;31-,39?;30-,37?/m1111/s1
InChIKeyKZXOIMFGDJASNQ-JKESIDAJSA-N
MW3540.92 g/mol
LogP24.39
Rot. Bonds42

About (3R)-N-[2,4-difluoro-3-[5-[4-[4-[[6-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[7-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]-2,7-diazaspiro[3.4]octan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[3-[5-[4-[6-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[2,4-difluoro-3-[5-[4-[4-[[6-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[7-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]-2,7-diazaspiro[3.4]octan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[3-[5-[4-[6-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 163731472) has the molecular formula C186H179F12N31O21S4 and a molecular weight of 3540.92 g/mol. Its IUPAC name is (3R)-N-[2,4-difluoro-3-[5-[4-[4-[[6-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[7-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]-2,7-diazaspiro[3.4]octan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[3-[5-[4-[6-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3R)-N-[2,4-difluoro-3-[5-[4-[4-[[6-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[7-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]-2,7-diazaspiro[3.4]octan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[3-[5-[4-[6-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID163731472
Molecular FormulaC186H179F12N31O21S4
Molecular Weight3540.92 g/mol
Exact Mass3538.26
IUPAC Name(3R)-N-[2,4-difluoro-3-[5-[4-[4-[[6-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[7-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]-2,7-diazaspiro[3.4]octan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[3-[5-[4-[6-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESC=C1CCC(N2Cc3cc(C4CC5(C4)CN(CC4CCN(c6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc6)CC4)C5)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCCN4CCC5(C4)CN(c4ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc4)C5)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(Cc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc5)CC4)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(C#CCN4CC5(C4)CN(c4ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc4)C5)ccc3C2=O)C(=O)C1
InChIInChI=1S/C50H51F3N8O5S.C47H47F3N8O5S.C46H40F3N7O6S.C43H41F3N8O5S/c1-29-2-11-43(48(63)56-29)61-25-34-18-32(5-8-38(34)49(61)64)35-20-50(21-35)27-58(28-50)24-30-12-15-59(16-13-30)37-6-3-31(4-7-37)33-19-39-40(23-55-47(39)54-22-33)46(62)44-41(52)9-10-42(45(44)53)57-67(65,66)60-17-14-36(51)26-60;1-28-4-13-40(45(60)53-28)58-23-32-19-29(5-10-35(32)46(58)61)3-2-16-55-18-15-47(25-55)26-56(27-47)34-8-6-30(7-9-34)31-20-36-37(22-52-44(36)51-21-31)43(59)41-38(49)11-12-39(42(41)50)54-64(62,63)57-17-14-33(48)24-57;47-31-13-15-55(22-31)63(61,62)52-38-11-10-37(48)41(42(38)49)43(59)36-20-51-44-35(36)17-29(19-50-44)28-4-6-32(7-5-28)54-25-46(26-54)23-53(24-46)14-1-2-27-3-9-34-30(16-27)21-56(45(34)60)39-12-8-33(57)18-40(39)58;1-25-2-11-37(42(56)49-25)54-23-29-18-31(7-8-32(29)43(54)57)52-16-14-51(15-17-52)22-26-3-5-27(6-4-26)28-19-33-34(21-48-41(33)47-20-28)40(55)38-35(45)9-10-36(39(38)46)50-60(58,59)53-13-12-30(44)24-53/h3-10,18-19,22-23,30,35-36,43,57H,1-2,11-17,20-21,24-28H2,(H,54,55)(H,56,63);5-12,19-22,33,40,54H,1-4,13-18,23-27H2,(H,51,52)(H,53,60);3-7,9-11,16-17,19-20,31,39,52H,8,12-15,18,21-26H2,(H,50,51);3-10,18-21,30,37,50H,1-2,11-17,22-24H2,(H,47,48)(H,49,56)/t36-,43?;33-,40?;31-,39?;30-,37?/m1111/s1
InChIKeyKZXOIMFGDJASNQ-JKESIDAJSA-N
XLogP24.39
TPSA609.24 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds42
Heavy Atoms254
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003540.92
LogP ≤ 524.39
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

Analyze (3R)-N-[2,4-difluoro-3-[5-[4-[4-[[6-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[7-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]-2,7-diazaspiro[3.4]octan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[3-[5-[4-[6-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

(3R)-N-[3-[5-[4-[6-[[1-[2-[(1R)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 163725581
(3R)-N-[2,4-difluoro-3-[5-[4-[8-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 163561821
(3R)-N-[2,4-difluoro-3-[5-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 163466848
(3R)-N-[2,4-difluoro-3-[5-[4-[4-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 163864783
(3R)-N-[3-[5-[4-[4-[[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 162741564
(3R)-N-[3-[5-[4-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 167398812
(3R)-N-[3-[5-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethoxy]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 162742026
(3R)-N-[3-[5-[4-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 167398825
(3R)-N-[3-[5-[4-[6-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]propyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 167398793
(3R)-N-[3-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 162742201
(3R)-N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypyrrolidine-1-sulfonamide
CID 167398784
(3R)-N-[3-[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 162741979

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2,4-difluoro-3-[5-[4-[4-[[6-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[7-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]-2,7-diazaspiro[3.4]octan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[3-[5-[4-[6-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The IUPAC name of (3R)-N-[2,4-difluoro-3-[5-[4-[4-[[6-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[7-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]-2,7-diazaspiro[3.4]octan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[3-[5-[4-[6-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 163731472) is (3R)-N-[2,4-difluoro-3-[5-[4-[4-[[6-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[7-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]-2,7-diazaspiro[3.4]octan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[3-[5-[4-[6-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.
What is the SMILES notation for (3R)-N-[2,4-difluoro-3-[5-[4-[4-[[6-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[7-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]-2,7-diazaspiro[3.4]octan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[3-[5-[4-[6-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The canonical SMILES for (3R)-N-[2,4-difluoro-3-[5-[4-[4-[[6-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[7-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]-2,7-diazaspiro[3.4]octan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[3-[5-[4-[6-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is C=C1CCC(N2Cc3cc(C4CC5(C4)CN(CC4CCN(c6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc6)CC4)C5)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCCN4CCC5(C4)CN(c4ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc4)C5)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(Cc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc5)CC4)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(C#CCN4CC5(C4)CN(c4ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc4)C5)ccc3C2=O)C(=O)C1.
What is the InChIKey of (3R)-N-[2,4-difluoro-3-[5-[4-[4-[[6-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[7-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]-2,7-diazaspiro[3.4]octan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[3-[5-[4-[6-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The InChIKey is KZXOIMFGDJASNQ-JKESIDAJSA-N. The full InChI is InChI=1S/C50H51F3N8O5S.C47H47F3N8O5S.C46H40F3N7O6S.C43H41F3N8O5S/c1-29-2-11-43(48(63)56-29)61-25-34-18-32(5-8-38(34)49(61)64)35-20-50(21-35)27-58(28-50)24-30-12-15-59(16-13-30)37-6-3-31(4-7-37)33-19-39-40(23-55-47(39)54-22-33)46(62)44-41(52)9-10-42(45(44)53)57-67(65,66)60-17-14-36(51)26-60;1-28-4-13-40(45(60)53-28)58-23-32-19-29(5-10-35(32)46(58)61)3-2-16-55-18-15-47(25-55)26-56(27-47)34-8-6-30(7-9-34)31-20-36-37(22-52-44(36)51-21-31)43(59)41-38(49)11-12-39(42(41)50)54-64(62,63)57-17-14-33(48)24-57;47-31-13-15-55(22-31)63(61,62)52-38-11-10-37(48)41(42(38)49)43(59)36-20-51-44-35(36)17-29(19-50-44)28-4-6-32(7-5-28)54-25-46(26-54)23-53(24-46)14-1-2-27-3-9-34-30(16-27)21-56(45(34)60)39-12-8-33(57)18-40(39)58;1-25-2-11-37(42(56)49-25)54-23-29-18-31(7-8-32(29)43(54)57)52-16-14-51(15-17-52)22-26-3-5-27(6-4-26)28-19-33-34(21-48-41(33)47-20-28)40(55)38-35(45)9-10-36(39(38)46)50-60(58,59)53-13-12-30(44)24-53/h3-10,18-19,22-23,30,35-36,43,57H,1-2,11-17,20-21,24-28H2,(H,54,55)(H,56,63);5-12,19-22,33,40,54H,1-4,13-18,23-27H2,(H,51,52)(H,53,60);3-7,9-11,16-17,19-20,31,39,52H,8,12-15,18,21-26H2,(H,50,51);3-10,18-21,30,37,50H,1-2,11-17,22-24H2,(H,47,48)(H,49,56)/t36-,43?;33-,40?;31-,39?;30-,37?/m1111/s1.
What are the key properties of (3R)-N-[2,4-difluoro-3-[5-[4-[4-[[6-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[7-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]-2,7-diazaspiro[3.4]octan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[3-[5-[4-[6-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
(3R)-N-[2,4-difluoro-3-[5-[4-[4-[[6-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[7-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]-2,7-diazaspiro[3.4]octan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[3-[5-[4-[6-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 3540.92 g/mol, XLogP of 24.39, 42 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2,4-difluoro-3-[5-[4-[4-[[6-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[2,4-difluoro-3-[5-[4-[7-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]-2,7-diazaspiro[3.4]octan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;(3R)-N-[3-[5-[4-[6-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 163731472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).