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

C177H177F11N26O12S — CID 159449896

IUPAC1-[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
SMILESCOC[C@H]1CC[C@@H](CC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1c(F)cccc1OC.COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1.COc1cccc(F)c1CN1C[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nn(C)cc4c2)=NC3)C[C@@H](C(C)(F)F)C1.COc1cccc(F)c1CN1C[C@H](C)C[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4nsnc4c2)=NC3)C1.COc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4nccn4c2)=NC3)C[C@H](C(C)(F)F)C1.O=C(NC1CCCCN(CCc2c(F)cccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIInChI=1S/C33H33F3N4O2.C32H31F3N4O2.C30H29FN4O2S.C29H31FN4O3.C27H27F2N5O.C26H26FN5O2/c1-33(35,36)25-11-20(16-40(18-25)19-27-28(34)5-4-6-31(27)42-3)12-30(41)21-7-8-23-15-37-32(26(23)14-21)22-9-10-29-24(13-22)17-39(2)38-29;1-32(34,35)24-12-20(16-38(18-24)19-26-27(33)4-3-5-29(26)41-2)13-28(40)21-6-7-22-15-37-31(25(22)14-21)23-8-9-30-36-10-11-39(30)17-23;1-18-10-19(16-35(15-18)17-24-25(31)4-3-5-29(24)37-2)11-28(36)20-6-7-22-14-32-30(23(22)12-20)21-8-9-26-27(13-21)34-38-33-26;1-36-18-22-8-6-19(16-34(22)17-24-25(30)4-3-5-28(24)37-2)14-27(35)21-7-9-26-23(15-21)29(33-32-26)20-10-12-31-13-11-20;28-23-5-3-6-24(29)21(23)11-15-34-14-2-1-4-20(17-34)31-27(35)19-7-8-25-22(16-19)26(33-32-25)18-9-12-30-13-10-18;1-34-24-6-2-5-22(27)21(24)16-32-13-3-4-19(15-32)29-26(33)18-7-8-23-20(14-18)25(31-30-23)17-9-11-28-12-10-17/h4-10,13-14,17,20,25H,11-12,15-16,18-19H2,1-3H3;3-11,14,17,20,24H,12-13,15-16,18-19H2,1-2H3;3-9,12-13,18-19H,10-11,14-17H2,1-2H3;3-5,7,9-13,15,19,22H,6,8,14,16-18H2,1-2H3,(H,32,33);3,5-10,12-13,16,20H,1-2,4,11,14-15,17H2,(H,31,35)(H,32,33);2,5-12,14,19H,3-4,13,15-16H2,1H3,(H,29,33)(H,30,31)/t20-,25-;20-,24-;18-,19-;19-,22+;;19-/m1010.1/s1
InChIKeyLTFWCBWSPYWXJM-FUSWNFEWSA-N
MW3101.58 g/mol
LogP32.73
Rot. Bonds44

About 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

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 (PubChem CID 159449896) has the molecular formula C177H177F11N26O12S and a molecular weight of 3101.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID159449896
Molecular FormulaC177H177F11N26O12S
Molecular Weight3101.58 g/mol
Exact Mass3099.36
IUPAC Name1-[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
SMILESCOC[C@H]1CC[C@@H](CC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1c(F)cccc1OC.COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1.COc1cccc(F)c1CN1C[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nn(C)cc4c2)=NC3)C[C@@H](C(C)(F)F)C1.COc1cccc(F)c1CN1C[C@H](C)C[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4nsnc4c2)=NC3)C1.COc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4nccn4c2)=NC3)C[C@H](C(C)(F)F)C1.O=C(NC1CCCCN(CCc2c(F)cccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIInChI=1S/C33H33F3N4O2.C32H31F3N4O2.C30H29FN4O2S.C29H31FN4O3.C27H27F2N5O.C26H26FN5O2/c1-33(35,36)25-11-20(16-40(18-25)19-27-28(34)5-4-6-31(27)42-3)12-30(41)21-7-8-23-15-37-32(26(23)14-21)22-9-10-29-24(13-22)17-39(2)38-29;1-32(34,35)24-12-20(16-38(18-24)19-26-27(33)4-3-5-29(26)41-2)13-28(40)21-6-7-22-15-37-31(25(22)14-21)23-8-9-30-36-10-11-39(30)17-23;1-18-10-19(16-35(15-18)17-24-25(31)4-3-5-29(24)37-2)11-28(36)20-6-7-22-14-32-30(23(22)12-20)21-8-9-26-27(13-21)34-38-33-26;1-36-18-22-8-6-19(16-34(22)17-24-25(30)4-3-5-28(24)37-2)14-27(35)21-7-9-26-23(15-21)29(33-32-26)20-10-12-31-13-11-20;28-23-5-3-6-24(29)21(23)11-15-34-14-2-1-4-20(17-34)31-27(35)19-7-8-25-22(16-19)26(33-32-25)18-9-12-30-13-10-18;1-34-24-6-2-5-22(27)21(24)16-32-13-3-4-19(15-32)29-26(33)18-7-8-23-20(14-18)25(31-30-23)17-9-11-28-12-10-17/h4-10,13-14,17,20,25H,11-12,15-16,18-19H2,1-3H3;3-11,14,17,20,24H,12-13,15-16,18-19H2,1-2H3;3-9,12-13,18-19H,10-11,14-17H2,1-2H3;3-5,7,9-13,15,19,22H,6,8,14,16-18H2,1-2H3,(H,32,33);3,5-10,12-13,16,20H,1-2,4,11,14-15,17H2,(H,31,35)(H,32,33);2,5-12,14,19H,3-4,13,15-16H2,1H3,(H,29,33)(H,30,31)/t20-,25-;20-,24-;18-,19-;19-,22+;;19-/m1010.1/s1
InChIKeyLTFWCBWSPYWXJM-FUSWNFEWSA-N
XLogP32.73
TPSA423.99 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds44
Heavy Atoms227
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003101.58
LogP ≤ 532.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@H]1CC[C@@H](CC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1c(F)cccc1OC.COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1.COc1cccc(F)c1CN1C[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nn(C)cc4c2)=NC3)C[C@@H](C(C)(F)F)C1.COc1cccc(F)c1CN1C[C@H](C)C[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4nsnc4c2)=NC3)C1.COc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4nccn4c2)=NC3)C[C@H](C(C)(F)F)C1.O=C(NC1CCCCN(CCc2c(F)cccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1.
What is the InChIKey of 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?
The InChIKey is LTFWCBWSPYWXJM-FUSWNFEWSA-N. The full InChI is InChI=1S/C33H33F3N4O2.C32H31F3N4O2.C30H29FN4O2S.C29H31FN4O3.C27H27F2N5O.C26H26FN5O2/c1-33(35,36)25-11-20(16-40(18-25)19-27-28(34)5-4-6-31(27)42-3)12-30(41)21-7-8-23-15-37-32(26(23)14-21)22-9-10-29-24(13-22)17-39(2)38-29;1-32(34,35)24-12-20(16-38(18-24)19-26-27(33)4-3-5-29(26)41-2)13-28(40)21-6-7-22-15-37-31(25(22)14-21)23-8-9-30-36-10-11-39(30)17-23;1-18-10-19(16-35(15-18)17-24-25(31)4-3-5-29(24)37-2)11-28(36)20-6-7-22-14-32-30(23(22)12-20)21-8-9-26-27(13-21)34-38-33-26;1-36-18-22-8-6-19(16-34(22)17-24-25(30)4-3-5-28(24)37-2)14-27(35)21-7-9-26-23(15-21)29(33-32-26)20-10-12-31-13-11-20;28-23-5-3-6-24(29)21(23)11-15-34-14-2-1-4-20(17-34)31-27(35)19-7-8-25-22(16-19)26(33-32-25)18-9-12-30-13-10-18;1-34-24-6-2-5-22(27)21(24)16-32-13-3-4-19(15-32)29-26(33)18-7-8-23-20(14-18)25(31-30-23)17-9-11-28-12-10-17/h4-10,13-14,17,20,25H,11-12,15-16,18-19H2,1-3H3;3-11,14,17,20,24H,12-13,15-16,18-19H2,1-2H3;3-9,12-13,18-19H,10-11,14-17H2,1-2H3;3-5,7,9-13,15,19,22H,6,8,14,16-18H2,1-2H3,(H,32,33);3,5-10,12-13,16,20H,1-2,4,11,14-15,17H2,(H,31,35)(H,32,33);2,5-12,14,19H,3-4,13,15-16H2,1H3,(H,29,33)(H,30,31)/t20-,25-;20-,24-;18-,19-;19-,22+;;19-/m1010.1/s1.
What are the key properties of 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?
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 has a molecular weight of 3101.58 g/mol, XLogP of 32.73, 44 rotatable bonds, 5 hydrogen bond donors, and 34 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-[(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 is sourced from PubChem (CID 159449896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).