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)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R,6R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methoxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide

C111H110F5N17O8S — CID 158597432

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)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R,6R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methoxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;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)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R,6R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methoxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (PubChem CID 158597432) has the molecular formula C111H110F5N17O8S and a molecular weight of 1937.27 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)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R,6R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methoxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: 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)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R,6R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methoxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
• PubChem CID: 158597432
• Molecular Formula: C111H110F5N17O8S
• Molecular Weight: 1937.27 g/mol
• Exact Mass: 1935.84
• IUPAC Name: 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)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R,6R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methoxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
• SMILES: COC[C@H]1CC[C@@H](NC(=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](C)C[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4nsnc4c2)=NC3)C1.O=C(C[C@@H]1CCCN(Cc2c(F)cccc2F)C1)c1ccc2c(c1)C(c1ccncc1)=NC2
• InChI: InChI=1S/C30H29FN4O2S.C28H30FN5O3.C27H25F2N3O.C26H26FN5O2/c1-18-10-19(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;1-36-17-21-8-7-20(15-34(21)16-23-24(29)4-3-5-26(23)37-2)31-28(35)19-6-9-25-22(14-19)27(33-32-25)18-10-12-30-13-11-18;28-24-4-1-5-25(29)23(24)17-32-12-2-3-18(16-32)13-26(33)20-6-7-21-15-31-27(22(21)14-20)19-8-10-30-11-9-19;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/h3-9,12-13,18-19H,10-11,14-17H2,1-2H3;3-6,9-14,20-21H,7-8,15-17H2,1-2H3,(H,31,35)(H,32,33);1,4-11,14,18H,2-3,12-13,15-17H2;2,5-12,14,19H,3-4,13,15-16H2,1H3,(H,29,33)(H,30,31)/t18-,19-;20-,21-;18-;19-/m1101/s1
• InChIKey: HVFCENOXIIQMNY-PPEARDDESA-N
• XLogP: 19.47
• TPSA: 288.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1937.27
LogP ≤ 5	19.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R,6R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methoxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;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)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R,6R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methoxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (CID 158597432) 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)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R,6R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methoxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;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)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R,6R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methoxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;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)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R,6R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methoxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;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](NC(=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](C)C[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4nsnc4c2)=NC3)C1.O=C(C[C@@H]1CCCN(Cc2c(F)cccc2F)C1)c1ccc2c(c1)C(c1ccncc1)=NC2.

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)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R,6R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methoxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?

The InChIKey is HVFCENOXIIQMNY-PPEARDDESA-N. The full InChI is InChI=1S/C30H29FN4O2S.C28H30FN5O3.C27H25F2N3O.C26H26FN5O2/c1-18-10-19(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;1-36-17-21-8-7-20(15-34(21)16-23-24(29)4-3-5-26(23)37-2)31-28(35)19-6-9-25-22(14-19)27(33-32-25)18-10-12-30-13-11-18;28-24-4-1-5-25(29)23(24)17-32-12-2-3-18(16-32)13-26(33)20-6-7-21-15-31-27(22(21)14-20)19-8-10-30-11-9-19;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/h3-9,12-13,18-19H,10-11,14-17H2,1-2H3;3-6,9-14,20-21H,7-8,15-17H2,1-2H3,(H,31,35)(H,32,33);1,4-11,14,18H,2-3,12-13,15-17H2;2,5-12,14,19H,3-4,13,15-16H2,1H3,(H,29,33)(H,30,31)/t18-,19-;20-,21-;18-;19-/m1101/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)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R,6R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methoxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;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)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R,6R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methoxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide has a molecular weight of 1937.27 g/mol, XLogP of 19.47, 27 rotatable bonds, 4 hydrogen bond donors, and 22 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)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R,6R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methoxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide is sourced from PubChem (CID 158597432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).