1-[3-(2,1,3-benzothiadiazol-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-(1-benzyl-5,5-difluoropiperidin-3-yl)-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;methyl (2R,5S)-1-benzyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxylate;N-[1-[2-(4-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-(1-phenacylazepan-3-yl)-3-pyridin-4-yl-1H-indazole-5-carboxamide

C139H138F3N21O9S — CID 159551286

IUPAC1-[3-(2,1,3-benzothiadiazol-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-(1-benzyl-5,5-difluoropiperidin-3-yl)-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;methyl (2R,5S)-1-benzyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxylate;N-[1-[2-(4-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-(1-phenacylazepan-3-yl)-3-pyridin-4-yl-1H-indazole-5-carboxamide
SMILESCOC(=O)[C@H]1CC[C@@H](CC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nsnc4c2)=NC3)C1.Cc1ccc(CCN2CCCCC(NC(=O)c3ccc4[nH]nc(-c5ccncc5)c4c3)C2)cc1.O=C(CC1CN(Cc2ccccc2)CC(F)(F)C1)c1ccc2c(c1)C(c1ccncc1)=NC2.O=C(CN1CCCCC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1)c1ccccc1
InChIInChI=1S/C29H27FN4O2S.C28H31N5O.C28H28N4O3.C27H25F2N3O.C27H27N5O2/c1-36-28-6-2-5-24(30)23(28)17-34-11-3-4-18(16-34)12-27(35)19-7-8-21-15-31-29(22(21)13-19)20-9-10-25-26(14-20)33-37-32-25;1-20-5-7-21(8-6-20)13-17-33-16-3-2-4-24(19-33)30-28(34)23-9-10-26-25(18-23)27(32-31-26)22-11-14-29-15-12-22;1-35-28(34)25-10-7-20(18-32(25)17-19-5-3-2-4-6-19)15-26(33)22-8-9-24-23(16-22)27(31-30-24)21-11-13-29-14-12-21;28-27(29)14-20(17-32(18-27)16-19-4-2-1-3-5-19)12-25(33)22-6-7-23-15-31-26(24(23)13-22)21-8-10-30-11-9-21;33-25(19-6-2-1-3-7-19)18-32-15-5-4-8-22(17-32)29-27(34)21-9-10-24-23(16-21)26(31-30-24)20-11-13-28-14-12-20/h2,5-10,13-14,18H,3-4,11-12,15-17H2,1H3;5-12,14-15,18,24H,2-4,13,16-17,19H2,1H3,(H,30,34)(H,31,32);2-6,8-9,11-14,16,20,25H,7,10,15,17-18H2,1H3,(H,30,31);1-11,13,20H,12,14-18H2;1-3,6-7,9-14,16,22H,4-5,8,15,17-18H2,(H,29,34)(H,30,31)/t18-;;20-,25+;;/m0.0../s1
InChIKeyMFKPNRSDFKNTBT-ZDCNOVGBSA-N
MW2335.83 g/mol
LogP24.34
Rot. Bonds32

About 1-[3-(2,1,3-benzothiadiazol-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-(1-benzyl-5,5-difluoropiperidin-3-yl)-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;methyl (2R,5S)-1-benzyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxylate;N-[1-[2-(4-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-(1-phenacylazepan-3-yl)-3-pyridin-4-yl-1H-indazole-5-carboxamide

1-[3-(2,1,3-benzothiadiazol-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-(1-benzyl-5,5-difluoropiperidin-3-yl)-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;methyl (2R,5S)-1-benzyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxylate;N-[1-[2-(4-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-(1-phenacylazepan-3-yl)-3-pyridin-4-yl-1H-indazole-5-carboxamide (PubChem CID 159551286) has the molecular formula C139H138F3N21O9S and a molecular weight of 2335.83 g/mol. Its IUPAC name is 1-[3-(2,1,3-benzothiadiazol-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-(1-benzyl-5,5-difluoropiperidin-3-yl)-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;methyl (2R,5S)-1-benzyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxylate;N-[1-[2-(4-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-(1-phenacylazepan-3-yl)-3-pyridin-4-yl-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(2,1,3-benzothiadiazol-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-(1-benzyl-5,5-difluoropiperidin-3-yl)-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;methyl (2R,5S)-1-benzyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxylate;N-[1-[2-(4-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-(1-phenacylazepan-3-yl)-3-pyridin-4-yl-1H-indazole-5-carboxamide
PubChem CID159551286
Molecular FormulaC139H138F3N21O9S
Molecular Weight2335.83 g/mol
Exact Mass2334.07
IUPAC Name1-[3-(2,1,3-benzothiadiazol-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-(1-benzyl-5,5-difluoropiperidin-3-yl)-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;methyl (2R,5S)-1-benzyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxylate;N-[1-[2-(4-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-(1-phenacylazepan-3-yl)-3-pyridin-4-yl-1H-indazole-5-carboxamide
SMILESCOC(=O)[C@H]1CC[C@@H](CC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nsnc4c2)=NC3)C1.Cc1ccc(CCN2CCCCC(NC(=O)c3ccc4[nH]nc(-c5ccncc5)c4c3)C2)cc1.O=C(CC1CN(Cc2ccccc2)CC(F)(F)C1)c1ccc2c(c1)C(c1ccncc1)=NC2.O=C(CN1CCCCC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1)c1ccccc1
InChIInChI=1S/C29H27FN4O2S.C28H31N5O.C28H28N4O3.C27H25F2N3O.C27H27N5O2/c1-36-28-6-2-5-24(30)23(28)17-34-11-3-4-18(16-34)12-27(35)19-7-8-21-15-31-29(22(21)13-19)20-9-10-25-26(14-20)33-37-32-25;1-20-5-7-21(8-6-20)13-17-33-16-3-2-4-24(19-33)30-28(34)23-9-10-26-25(18-23)27(32-31-26)22-11-14-29-15-12-22;1-35-28(34)25-10-7-20(18-32(25)17-19-5-3-2-4-6-19)15-26(33)22-8-9-24-23(16-22)27(31-30-24)21-11-13-29-14-12-21;28-27(29)14-20(17-32(18-27)16-19-4-2-1-3-5-19)12-25(33)22-6-7-23-15-31-26(24(23)13-22)21-8-10-30-11-9-21;33-25(19-6-2-1-3-7-19)18-32-15-5-4-8-22(17-32)29-27(34)21-9-10-24-23(16-21)26(31-30-24)20-11-13-28-14-12-20/h2,5-10,13-14,18H,3-4,11-12,15-17H2,1H3;5-12,14-15,18,24H,2-4,13,16-17,19H2,1H3,(H,30,34)(H,31,32);2-6,8-9,11-14,16,20,25H,7,10,15,17-18H2,1H3,(H,30,31);1-11,13,20H,12,14-18H2;1-3,6-7,9-14,16,22H,4-5,8,15,17-18H2,(H,29,34)(H,30,31)/t18-;;20-,25+;;/m0.0../s1
InChIKeyMFKPNRSDFKNTBT-ZDCNOVGBSA-N
XLogP24.34
TPSA366.31 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds32
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002335.83
LogP ≤ 524.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze 1-[3-(2,1,3-benzothiadiazol-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-(1-benzyl-5,5-difluoropiperidin-3-yl)-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;methyl (2R,5S)-1-benzyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxylate;N-[1-[2-(4-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-(1-phenacylazepan-3-yl)-3-pyridin-4-yl-1H-indazole-5-carboxamide with MolForge

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Related Compounds

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide;5-(5-phenoxy-3-pyridinyl)-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 157075936
N-cyclohexyl-3-pyridin-4-yl-1H-indazole-5-carboxamide;2-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;2-[1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[2-hydroxy-2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 157372966
N-cyclohexyl-3-pyridin-4-yl-1H-indazole-5-carboxamide;2-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;2-[1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[2-hydroxy-2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;N-[1-(3-phenylpropyl)azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 157414431
(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(2-cyclopropylacetyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-1-[[2-(4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-fluoro-5-[2-[(1S)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]-2-(3-fluoro-5-methylphenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]acetamide
CID 157549720
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-ethylpentanoyl)-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-ethylpentanoyl)-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-(3-ethylpentanoyl)-3-pyridinyl]-5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide;5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1H-indazole-3-carboxamide;5-(5-phenoxy-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-1H-indazole-3-carboxamide
CID 157738017
N-[(3R,6S)-6-(benzylcarbamoyl)-1-methylpiperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;2-[5,5-difluoro-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;2-[1-[(2,6-dimethylphenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;2-[3-[(2-fluoro-6-methoxyphenyl)methyl]-3-azabicyclo[4.1.0]heptan-1-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;methyl (2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[(3-pyridin-4-yl-1H-indazole-5-carbonyl)amino]piperidine-2-carboxylate
CID 157900166
N-[(3R,6S)-6-(benzylcarbamoyl)-1-methylpiperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;2-[5,5-difluoro-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;2-[3-[(2,6-difluorophenyl)methyl]-3-azabicyclo[4.1.0]heptan-1-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[1-[(2,6-dimethylphenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;2-[3-[(2-fluoro-6-methoxyphenyl)methyl]-3-azabicyclo[4.1.0]heptan-1-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone
CID 158514954
2-[5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 158924833
1-[(2-fluoro-6-methoxyphenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one;bis(1-(2-fluorophenyl)-1-[(3S)-3-[2-oxo-2-(3-pyridin-4-yl-1H-isoindol-5-yl)ethyl]piperidin-1-yl]propan-2-one);2-[1-[(2-isocyanophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-1-ium-4-yl-1H-indazol-5-yl)ethanone;2-(1-phenylpiperidin-3-yl)-1-(3-pyridin-4-yl-1H-indazol-5-yl)ethanone;2,2,2-trifluoroacetate
CID 159155140
N-(1-benzylazepan-3-yl)-3-pyridin-4-yl-1H-indazole-5-carboxamide;benzyl 3,3-difluoro-5-[2-oxo-2-(3-pyridin-4-yl-1H-isoindol-5-yl)ethyl]piperidine-1-carboxylate;N-cyclohexyl-3-pyridin-4-yl-1H-indazole-5-carboxamide;2-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;2-[1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone
CID 159267533
2-(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;(2S,5S)-1-benzyl-N,N-dimethyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-indazol-5-yl]ethanone;N-[1-[2-(2-methoxyphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 159302015
1-[3-(2,1,3-benzothiadiazol-5-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone;2-[(3S,5S)-5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R,5R)-5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;N-[1-[2-(2,6-difluorophenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;2-[(3S,6R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methoxymethyl)piperidin-3-yl]-1-(3-pyridin-4-yl-1H-indazol-5-yl)ethanone;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 159449896

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,1,3-benzothiadiazol-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-(1-benzyl-5,5-difluoropiperidin-3-yl)-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;methyl (2R,5S)-1-benzyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxylate;N-[1-[2-(4-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-(1-phenacylazepan-3-yl)-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The IUPAC name of 1-[3-(2,1,3-benzothiadiazol-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-(1-benzyl-5,5-difluoropiperidin-3-yl)-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;methyl (2R,5S)-1-benzyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxylate;N-[1-[2-(4-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-(1-phenacylazepan-3-yl)-3-pyridin-4-yl-1H-indazole-5-carboxamide (CID 159551286) is 1-[3-(2,1,3-benzothiadiazol-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-(1-benzyl-5,5-difluoropiperidin-3-yl)-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;methyl (2R,5S)-1-benzyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxylate;N-[1-[2-(4-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-(1-phenacylazepan-3-yl)-3-pyridin-4-yl-1H-indazole-5-carboxamide.
What is the SMILES notation for 1-[3-(2,1,3-benzothiadiazol-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-(1-benzyl-5,5-difluoropiperidin-3-yl)-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;methyl (2R,5S)-1-benzyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxylate;N-[1-[2-(4-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-(1-phenacylazepan-3-yl)-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The canonical SMILES for 1-[3-(2,1,3-benzothiadiazol-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-(1-benzyl-5,5-difluoropiperidin-3-yl)-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;methyl (2R,5S)-1-benzyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxylate;N-[1-[2-(4-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-(1-phenacylazepan-3-yl)-3-pyridin-4-yl-1H-indazole-5-carboxamide is COC(=O)[C@H]1CC[C@@H](CC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nsnc4c2)=NC3)C1.Cc1ccc(CCN2CCCCC(NC(=O)c3ccc4[nH]nc(-c5ccncc5)c4c3)C2)cc1.O=C(CC1CN(Cc2ccccc2)CC(F)(F)C1)c1ccc2c(c1)C(c1ccncc1)=NC2.O=C(CN1CCCCC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1)c1ccccc1.
What is the InChIKey of 1-[3-(2,1,3-benzothiadiazol-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-(1-benzyl-5,5-difluoropiperidin-3-yl)-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;methyl (2R,5S)-1-benzyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxylate;N-[1-[2-(4-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-(1-phenacylazepan-3-yl)-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The InChIKey is MFKPNRSDFKNTBT-ZDCNOVGBSA-N. The full InChI is InChI=1S/C29H27FN4O2S.C28H31N5O.C28H28N4O3.C27H25F2N3O.C27H27N5O2/c1-36-28-6-2-5-24(30)23(28)17-34-11-3-4-18(16-34)12-27(35)19-7-8-21-15-31-29(22(21)13-19)20-9-10-25-26(14-20)33-37-32-25;1-20-5-7-21(8-6-20)13-17-33-16-3-2-4-24(19-33)30-28(34)23-9-10-26-25(18-23)27(32-31-26)22-11-14-29-15-12-22;1-35-28(34)25-10-7-20(18-32(25)17-19-5-3-2-4-6-19)15-26(33)22-8-9-24-23(16-22)27(31-30-24)21-11-13-29-14-12-21;28-27(29)14-20(17-32(18-27)16-19-4-2-1-3-5-19)12-25(33)22-6-7-23-15-31-26(24(23)13-22)21-8-10-30-11-9-21;33-25(19-6-2-1-3-7-19)18-32-15-5-4-8-22(17-32)29-27(34)21-9-10-24-23(16-21)26(31-30-24)20-11-13-28-14-12-20/h2,5-10,13-14,18H,3-4,11-12,15-17H2,1H3;5-12,14-15,18,24H,2-4,13,16-17,19H2,1H3,(H,30,34)(H,31,32);2-6,8-9,11-14,16,20,25H,7,10,15,17-18H2,1H3,(H,30,31);1-11,13,20H,12,14-18H2;1-3,6-7,9-14,16,22H,4-5,8,15,17-18H2,(H,29,34)(H,30,31)/t18-;;20-,25+;;/m0.0../s1.
What are the key properties of 1-[3-(2,1,3-benzothiadiazol-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-(1-benzyl-5,5-difluoropiperidin-3-yl)-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;methyl (2R,5S)-1-benzyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxylate;N-[1-[2-(4-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-(1-phenacylazepan-3-yl)-3-pyridin-4-yl-1H-indazole-5-carboxamide?
1-[3-(2,1,3-benzothiadiazol-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-(1-benzyl-5,5-difluoropiperidin-3-yl)-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;methyl (2R,5S)-1-benzyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxylate;N-[1-[2-(4-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-(1-phenacylazepan-3-yl)-3-pyridin-4-yl-1H-indazole-5-carboxamide has a molecular weight of 2335.83 g/mol, XLogP of 24.34, 32 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,1,3-benzothiadiazol-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-(1-benzyl-5,5-difluoropiperidin-3-yl)-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;methyl (2R,5S)-1-benzyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxylate;N-[1-[2-(4-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-(1-phenacylazepan-3-yl)-3-pyridin-4-yl-1H-indazole-5-carboxamide is sourced from PubChem (CID 159551286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).