(5S)-1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methylpiperidin-2-one;(4R)-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;6-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one

C121H154F5N21O8 — CID 159837186

IUPAC(5S)-1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methylpiperidin-2-one;(4R)-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;6-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one
SMILESCCCC(C)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1Cc2ncccc2C1=O.C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2Cc3ccccc3C2=O)CN1.C[C@H]1CCC(=O)N(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)C1.Cc1cc(F)ccc1Cc1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1C[C@H](C)CC1=O)CC2(C)C
InChIInChI=1S/C32H36FN5O2.C30H39F2N5O2.C30H40FN5O2.C29H39FN6O2/c1-21-16-36(26(15-34-21)18-37-17-24-6-4-5-7-27(24)31(37)40)19-29(39)38-20-32(2,3)30-28(38)13-23(14-35-30)12-22-8-10-25(33)11-9-22;1-19-5-8-28(38)36(14-19)16-24-12-33-20(2)15-35(24)17-29(39)37-18-30(3,4)25-13-34-23(11-27(25)37)9-21-6-7-22(31)10-26(21)32;1-19-8-27(37)35(14-19)16-25-13-32-21(3)15-34(25)17-28(38)36-18-30(4,5)29-26(36)11-22(12-33-29)10-23-6-7-24(31)9-20(23)2;1-6-9-29(5,30)25-11-24-22(13-33-25)28(3,4)18-36(24)26(37)17-34-14-19(2)32-12-20(34)15-35-16-23-21(27(35)38)8-7-10-31-23/h4-11,13-14,21,26,34H,12,15-20H2,1-3H3;6-7,10-11,13,19-20,24,33H,5,8-9,12,14-18H2,1-4H3;6-7,9,11-12,19,21,25,32H,8,10,13-18H2,1-5H3;7-8,10-11,13,19-20,32H,6,9,12,14-18H2,1-5H3/t21-,26-;19-,20+,24+;19-,21-,25-;19-,20-,29?/m1011/s1
InChIKeyNOFPLPADIYNQOK-RQEXCFPLSA-N
MW2125.69 g/mol
LogP13.93
Rot. Bonds25

About (5S)-1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methylpiperidin-2-one;(4R)-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;6-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one

(5S)-1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methylpiperidin-2-one;(4R)-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;6-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one (PubChem CID 159837186) has the molecular formula C121H154F5N21O8 and a molecular weight of 2125.69 g/mol. Its IUPAC name is (5S)-1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methylpiperidin-2-one;(4R)-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;6-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(5S)-1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methylpiperidin-2-one;(4R)-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;6-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one
PubChem CID159837186
Molecular FormulaC121H154F5N21O8
Molecular Weight2125.69 g/mol
Exact Mass2124.22
IUPAC Name(5S)-1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methylpiperidin-2-one;(4R)-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;6-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one
SMILESCCCC(C)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1Cc2ncccc2C1=O.C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2Cc3ccccc3C2=O)CN1.C[C@H]1CCC(=O)N(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)C1.Cc1cc(F)ccc1Cc1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1C[C@H](C)CC1=O)CC2(C)C
InChIInChI=1S/C32H36FN5O2.C30H39F2N5O2.C30H40FN5O2.C29H39FN6O2/c1-21-16-36(26(15-34-21)18-37-17-24-6-4-5-7-27(24)31(37)40)19-29(39)38-20-32(2,3)30-28(38)13-23(14-35-30)12-22-8-10-25(33)11-9-22;1-19-5-8-28(38)36(14-19)16-24-12-33-20(2)15-35(24)17-29(39)37-18-30(3,4)25-13-34-23(11-27(25)37)9-21-6-7-22(31)10-26(21)32;1-19-8-27(37)35(14-19)16-25-13-32-21(3)15-34(25)17-28(38)36-18-30(4,5)29-26(36)11-22(12-33-29)10-23-6-7-24(31)9-20(23)2;1-6-9-29(5,30)25-11-24-22(13-33-25)28(3,4)18-36(24)26(37)17-34-14-19(2)32-12-20(34)15-35-16-23-21(27(35)38)8-7-10-31-23/h4-11,13-14,21,26,34H,12,15-20H2,1-3H3;6-7,10-11,13,19-20,24,33H,5,8-9,12,14-18H2,1-4H3;6-7,9,11-12,19,21,25,32H,8,10,13-18H2,1-5H3;7-8,10-11,13,19-20,32H,6,9,12,14-18H2,1-5H3/t21-,26-;19-,20+,24+;19-,21-,25-;19-,20-,29?/m1011/s1
InChIKeyNOFPLPADIYNQOK-RQEXCFPLSA-N
XLogP13.93
TPSA288.01 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002125.69
LogP ≤ 513.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze (5S)-1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methylpiperidin-2-one;(4R)-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;6-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one 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-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide
CID 169086104
1,1''-(2,2''-((3R,3''R,6R,6''R)-(((2R,2''R)-([2,2''-bipyridine]-3,3''-dicarbonyl)bis(2-methylpiperazine-4,1-diyl))bis(methylene)) bis(3-methylpiperazine-6,1-diyl))bis(acetyl))bis(6-(4-fluorobenzyl)-3,3-dimethyl-1,2,3,4-tetrahydro-5H-pyrrolo[3,2-b]pyridin-5-one)
CID 177895596
2,2''-((3R,3''R,6R,6''R)-(((2R,2''R)-isophthaloylbis(2-methylpiperazine-4,1-diyl))bis(methylene)) bis(3-methylpiperazine-6,1-diyl))bis(1-(6-(4-fluorobenzyl)-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl)ethan-1-one)
CID 177895612
6-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 90126719
2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]ethyl]propanamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]ethyl]-3-pyridinyl]-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
CID 157076869
5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylindol-4-yl)-2-methyl-N-(4-methylphenyl)pyridine-3-carboxamide;5-(3,3-dimethyl-2-oxo-1-pyridin-3-ylindol-4-yl)-N-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)pyridine-3-carboxamide;5-(3,3-dimethyl-2-oxo-1-pyridin-3-ylindol-4-yl)-N-phenyl-2-(trifluoromethyl)pyridine-3-carboxamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-4-ylindol-4-yl)-N-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)pyridine-3-carboxamide
CID 157096621
5-[2-[(1S)-1-[[2-(3-acetyl-7-ethylindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;(4R)-1-[2,4-bis(difluoromethyl)pyrrol-1-yl]-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(2R)-5-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]-1-(3,5-difluorophenyl)-4-oxoheptan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methyl-3H-isoindol-1-one
CID 157125572
2-[1-[2-[4-(1,1-difluoroethyl)phenyl]acetyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide;2-[1-[(E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide;2-[1-[(E)-3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide;2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide;2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]acetamide
CID 157131904
5H-cyclopenta[b]pyridin-6-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;tetrakis((5-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone);(6-morpholin-4-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157236811
(4R)-1-[5-(aminomethyl)-3H-inden-1-yl]-5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]pentan-2-one;3-[2-[(1S)-1-[[2-(4,6-difluoroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylidene-1,3-dihydroindol-5-yl)-2-pyridinyl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 157264500
5-[2-[(1S)-1-[2-(3-acetylindol-1-yl)butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-(3-acetylindol-1-yl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-1-[[2-[2,4-bis(trifluoromethyl)pyrrol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-1-[[2-(4,6-difluoroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 157268135
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-[[(2R)-2-[5,6-dimethyl-3-(trifluoromethyl)indazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-[5,6-dimethyl-3-(trifluoromethyl)indazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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 157314839

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methylpiperidin-2-one;(4R)-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;6-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of (5S)-1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methylpiperidin-2-one;(4R)-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;6-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one (CID 159837186) is (5S)-1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methylpiperidin-2-one;(4R)-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;6-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for (5S)-1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methylpiperidin-2-one;(4R)-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;6-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for (5S)-1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methylpiperidin-2-one;(4R)-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;6-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one is CCCC(C)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1Cc2ncccc2C1=O.C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2Cc3ccccc3C2=O)CN1.C[C@H]1CCC(=O)N(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)C1.Cc1cc(F)ccc1Cc1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1C[C@H](C)CC1=O)CC2(C)C.
What is the InChIKey of (5S)-1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methylpiperidin-2-one;(4R)-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;6-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one?
The InChIKey is NOFPLPADIYNQOK-RQEXCFPLSA-N. The full InChI is InChI=1S/C32H36FN5O2.C30H39F2N5O2.C30H40FN5O2.C29H39FN6O2/c1-21-16-36(26(15-34-21)18-37-17-24-6-4-5-7-27(24)31(37)40)19-29(39)38-20-32(2,3)30-28(38)13-23(14-35-30)12-22-8-10-25(33)11-9-22;1-19-5-8-28(38)36(14-19)16-24-12-33-20(2)15-35(24)17-29(39)37-18-30(3,4)25-13-34-23(11-27(25)37)9-21-6-7-22(31)10-26(21)32;1-19-8-27(37)35(14-19)16-25-13-32-21(3)15-34(25)17-28(38)36-18-30(4,5)29-26(36)11-22(12-33-29)10-23-6-7-24(31)9-20(23)2;1-6-9-29(5,30)25-11-24-22(13-33-25)28(3,4)18-36(24)26(37)17-34-14-19(2)32-12-20(34)15-35-16-23-21(27(35)38)8-7-10-31-23/h4-11,13-14,21,26,34H,12,15-20H2,1-3H3;6-7,10-11,13,19-20,24,33H,5,8-9,12,14-18H2,1-4H3;6-7,9,11-12,19,21,25,32H,8,10,13-18H2,1-5H3;7-8,10-11,13,19-20,32H,6,9,12,14-18H2,1-5H3/t21-,26-;19-,20+,24+;19-,21-,25-;19-,20-,29?/m1011/s1.
What are the key properties of (5S)-1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methylpiperidin-2-one;(4R)-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;6-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one?
(5S)-1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methylpiperidin-2-one;(4R)-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;6-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one has a molecular weight of 2125.69 g/mol, XLogP of 13.93, 25 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-methylpiperidin-2-one;(4R)-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;6-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 159837186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).