5-[2-[(1S)-1-[[(2S)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[(2R)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C159H135F24N23O12 — CID 159061922

IUPAC5-[2-[(1S)-1-[[(2S)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[(2R)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCC[C@@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1cc(C(F)(F)F)cn1.CC[C@@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1cc(C(C)=O)c2ccccc21.CC[C@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1cc(C(C)=O)c2ccccc21.CC[C@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1cc(C(F)(F)F)cn1.Cc1cc2ncn([C@@H](CC(F)(F)F)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2cc1C
InChIInChI=1S/C35H31F3N4O3.C34H29F3N4O3.C33H27F6N5O2.C29H25F6N5O2.C28H23F6N5O2/c1-4-31(42-19-28(20(2)43)26-8-5-6-10-32(26)42)35(45)41-30(16-21-14-23(36)18-24(37)15-21)33-25(9-7-13-40-33)22-11-12-29(38)27(17-22)34(44)39-3;1-3-30(41-18-27(19(2)42)25-7-4-5-9-31(25)41)34(44)40-29(15-20-13-22(35)17-23(36)14-20)32-24(8-6-12-39-32)21-10-11-28(37)26(16-21)33(38)43;1-17-8-26-28(9-18(17)2)44(16-42-26)29(15-33(37,38)39)32(46)43-27(12-19-10-21(34)14-22(35)11-19)30-23(4-3-7-41-30)20-5-6-25(36)24(13-20)31(40)45;1-3-25(40-15-18(14-38-40)29(33,34)35)28(42)39-24(11-16-9-19(30)13-20(31)10-16)26-21(5-4-8-37-26)17-6-7-23(32)22(12-17)27(41)36-2;1-2-24(39-14-17(13-37-39)28(32,33)34)27(41)38-23(10-15-8-18(29)12-19(30)9-15)25-20(4-3-7-36-25)16-5-6-22(31)21(11-16)26(35)40/h5-15,17-19,30-31H,4,16H2,1-3H3,(H,39,44)(H,41,45);4-14,16-18,29-30H,3,15H2,1-2H3,(H2,38,43)(H,40,44);3-11,13-14,16,27,29H,12,15H2,1-2H3,(H2,40,45)(H,43,46);4-10,12-15,24-25H,3,11H2,1-2H3,(H,36,41)(H,39,42);3-9,11-14,23-24H,2,10H2,1H3,(H2,35,40)(H,38,41)/t30-,31+;29-,30-;27-,29-;24-,25-;23-,24+/m00000/s1
InChIKeyJYORQRFLWZWOJO-XUBVOFDVSA-N
MW3015.93 g/mol
LogP31.36
Rot. Bonds47

About 5-[2-[(1S)-1-[[(2S)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[(2R)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

5-[2-[(1S)-1-[[(2S)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[(2R)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 159061922) has the molecular formula C159H135F24N23O12 and a molecular weight of 3015.93 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[(2S)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[(2R)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[[(2S)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[(2R)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
PubChem CID159061922
Molecular FormulaC159H135F24N23O12
Molecular Weight3015.93 g/mol
Exact Mass3014.03
IUPAC Name5-[2-[(1S)-1-[[(2S)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[(2R)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCC[C@@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1cc(C(F)(F)F)cn1.CC[C@@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1cc(C(C)=O)c2ccccc21.CC[C@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1cc(C(C)=O)c2ccccc21.CC[C@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1cc(C(F)(F)F)cn1.Cc1cc2ncn([C@@H](CC(F)(F)F)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2cc1C
InChIInChI=1S/C35H31F3N4O3.C34H29F3N4O3.C33H27F6N5O2.C29H25F6N5O2.C28H23F6N5O2/c1-4-31(42-19-28(20(2)43)26-8-5-6-10-32(26)42)35(45)41-30(16-21-14-23(36)18-24(37)15-21)33-25(9-7-13-40-33)22-11-12-29(38)27(17-22)34(44)39-3;1-3-30(41-18-27(19(2)42)25-7-4-5-9-31(25)41)34(44)40-29(15-20-13-22(35)17-23(36)14-20)32-24(8-6-12-39-32)21-10-11-28(37)26(16-21)33(38)43;1-17-8-26-28(9-18(17)2)44(16-42-26)29(15-33(37,38)39)32(46)43-27(12-19-10-21(34)14-22(35)11-19)30-23(4-3-7-41-30)20-5-6-25(36)24(13-20)31(40)45;1-3-25(40-15-18(14-38-40)29(33,34)35)28(42)39-24(11-16-9-19(30)13-20(31)10-16)26-21(5-4-8-37-26)17-6-7-23(32)22(12-17)27(41)36-2;1-2-24(39-14-17(13-37-39)28(32,33)34)27(41)38-23(10-15-8-18(29)12-19(30)9-15)25-20(4-3-7-36-25)16-5-6-22(31)21(11-16)26(35)40/h5-15,17-19,30-31H,4,16H2,1-3H3,(H,39,44)(H,41,45);4-14,16-18,29-30H,3,15H2,1-2H3,(H2,38,43)(H,40,44);3-11,13-14,16,27,29H,12,15H2,1-2H3,(H2,40,45)(H,43,46);4-10,12-15,24-25H,3,11H2,1-2H3,(H,36,41)(H,39,42);3-9,11-14,23-24H,2,10H2,1H3,(H2,35,40)(H,38,41)/t30-,31+;29-,30-;27-,29-;24-,25-;23-,24+/m00000/s1
InChIKeyJYORQRFLWZWOJO-XUBVOFDVSA-N
XLogP31.36
TPSA494.88 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds47
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003015.93
LogP ≤ 531.36
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Analyze 5-[2-[(1S)-1-[[(2S)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[(2R)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide with MolForge

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Related Compounds

2-(2,6-Dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
CID 155514337
2-(2,6-Dioxopiperidin-3-yl)-4-[2-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
CID 155525769
2-(2,6-Dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
CID 155542441
2-(2,6-Dioxopiperidin-3-yl)-4-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione
CID 155567647
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-4-fluoro-N-(1-(1-methyl-1H-pyrazol-4-yl)piperidin-3-yl)pyrrolidine-2-carboxamide
CID 118322511
PROTAC BTK Degrader-9
CID 171037439
N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166536903
4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-Amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171629543
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 90758816
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 90773520
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 91467421
1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide
CID 123253943

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[(2S)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[(2R)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[2-[(1S)-1-[[(2S)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[(2R)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 159061922) is 5-[2-[(1S)-1-[[(2S)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[(2R)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[[(2S)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[(2R)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[[(2S)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[(2R)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CC[C@@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1cc(C(F)(F)F)cn1.CC[C@@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1cc(C(C)=O)c2ccccc21.CC[C@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1cc(C(C)=O)c2ccccc21.CC[C@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1cc(C(F)(F)F)cn1.Cc1cc2ncn([C@@H](CC(F)(F)F)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2cc1C.
What is the InChIKey of 5-[2-[(1S)-1-[[(2S)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[(2R)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The InChIKey is JYORQRFLWZWOJO-XUBVOFDVSA-N. The full InChI is InChI=1S/C35H31F3N4O3.C34H29F3N4O3.C33H27F6N5O2.C29H25F6N5O2.C28H23F6N5O2/c1-4-31(42-19-28(20(2)43)26-8-5-6-10-32(26)42)35(45)41-30(16-21-14-23(36)18-24(37)15-21)33-25(9-7-13-40-33)22-11-12-29(38)27(17-22)34(44)39-3;1-3-30(41-18-27(19(2)42)25-7-4-5-9-31(25)41)34(44)40-29(15-20-13-22(35)17-23(36)14-20)32-24(8-6-12-39-32)21-10-11-28(37)26(16-21)33(38)43;1-17-8-26-28(9-18(17)2)44(16-42-26)29(15-33(37,38)39)32(46)43-27(12-19-10-21(34)14-22(35)11-19)30-23(4-3-7-41-30)20-5-6-25(36)24(13-20)31(40)45;1-3-25(40-15-18(14-38-40)29(33,34)35)28(42)39-24(11-16-9-19(30)13-20(31)10-16)26-21(5-4-8-37-26)17-6-7-23(32)22(12-17)27(41)36-2;1-2-24(39-14-17(13-37-39)28(32,33)34)27(41)38-23(10-15-8-18(29)12-19(30)9-15)25-20(4-3-7-36-25)16-5-6-22(31)21(11-16)26(35)40/h5-15,17-19,30-31H,4,16H2,1-3H3,(H,39,44)(H,41,45);4-14,16-18,29-30H,3,15H2,1-2H3,(H2,38,43)(H,40,44);3-11,13-14,16,27,29H,12,15H2,1-2H3,(H2,40,45)(H,43,46);4-10,12-15,24-25H,3,11H2,1-2H3,(H,36,41)(H,39,42);3-9,11-14,23-24H,2,10H2,1H3,(H2,35,40)(H,38,41)/t30-,31+;29-,30-;27-,29-;24-,25-;23-,24+/m00000/s1.
What are the key properties of 5-[2-[(1S)-1-[[(2S)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[(2R)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
5-[2-[(1S)-1-[[(2S)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[(2R)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 3015.93 g/mol, XLogP of 31.36, 47 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[[(2S)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[(2R)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 159061922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).