1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone;2-[(3R,5R)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S,5S)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide

C₁₄₉H₁₄₃F₁₂N₁₉O₈S — CID 159009277

About 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone;2-[(3R,5R)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S,5S)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide

1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone;2-[(3R,5R)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S,5S)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (PubChem CID 159009277) has the molecular formula C₁₄₉H₁₄₃F₁₂N₁₉O₈S and a molecular weight of 2587.95 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone;2-[(3R,5R)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S,5S)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone;2-[(3R,5R)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S,5S)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
• PubChem CID: 159009277
• Molecular Formula: C₁₄₉H₁₄₃F₁₂N₁₉O₈S
• Molecular Weight: 2587.95 g/mol
• Exact Mass: 2586.09
• IUPAC Name: 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone;2-[(3R,5R)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S,5S)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
• SMILES: COc1cccc(F)c1CN1C[C@H](C)C[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4ncsc4c2)=NC3)C1.COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CCC1CO.Cn1cc2cc(C3=NCc4ccc(C(=O)C[C@@H]5C[C@H](C(C)(F)F)CN(Cc6c(F)cccc6F)C5)cc43)ccc2n1.Cn1cc2cc(C3=NCc4ccc(C(=O)C[C@H]5C[C@@H](C(C)(F)F)CN(Cc6c(F)cccc6F)C5)cc43)ccc2n1.O=C(C[C@@H]1CCCN(Cc2c(F)cccc2F)C1)c1ccc2c(c1)C(c1ccncc1)=NC2
• InChI: InChI=1S/2C32H30F4N4O.C31H30FN3O2S.C27H25F2N3O.C27H28FN5O3/c2*1-32(35,36)24-10-19(15-40(17-24)18-26-27(33)4-3-5-28(26)34)11-30(41)20-6-7-22-14-37-31(25(22)13-20)21-8-9-29-23(12-21)16-39(2)38-29;1-19-10-20(16-35(15-19)17-25-26(32)4-3-5-29(25)37-2)11-28(36)21-6-7-23-14-33-31(24(23)12-21)22-8-9-27-30(13-22)38-18-34-27;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;1-36-25-4-2-3-23(28)22(25)15-33-14-19(6-7-20(33)16-34)30-27(35)18-5-8-24-21(13-18)26(32-31-24)17-9-11-29-12-10-17/h2*3-9,12-13,16,19,24H,10-11,14-15,17-18H2,1-2H3;3-9,12-13,18-20H,10-11,14-17H2,1-2H3;1,4-11,14,18H,2-3,12-13,15-17H2;2-5,8-13,19-20,34H,6-7,14-16H2,1H3,(H,30,35)(H,31,32)/t2*19-,24-;19-,20-;18-;19-,20?/m10101/s1
• InChIKey: JSHPSBVQZQUCOQ-BXGSVNMHSA-N
• XLogP: 28.39
• TPSA: 304.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2587.95
LogP ≤ 5	28.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone;2-[(3R,5R)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S,5S)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?

The IUPAC name of 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone;2-[(3R,5R)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S,5S)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (CID 159009277) is 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone;2-[(3R,5R)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S,5S)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.

What is the SMILES notation for 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone;2-[(3R,5R)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S,5S)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?

The canonical SMILES for 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone;2-[(3R,5R)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S,5S)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](C)C[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4ncsc4c2)=NC3)C1.COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CCC1CO.Cn1cc2cc(C3=NCc4ccc(C(=O)C[C@@H]5C[C@H](C(C)(F)F)CN(Cc6c(F)cccc6F)C5)cc43)ccc2n1.Cn1cc2cc(C3=NCc4ccc(C(=O)C[C@H]5C[C@@H](C(C)(F)F)CN(Cc6c(F)cccc6F)C5)cc43)ccc2n1.O=C(C[C@@H]1CCCN(Cc2c(F)cccc2F)C1)c1ccc2c(c1)C(c1ccncc1)=NC2.

What is the InChIKey of 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone;2-[(3R,5R)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S,5S)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?

The InChIKey is JSHPSBVQZQUCOQ-BXGSVNMHSA-N. The full InChI is InChI=1S/2C32H30F4N4O.C31H30FN3O2S.C27H25F2N3O.C27H28FN5O3/c2*1-32(35,36)24-10-19(15-40(17-24)18-26-27(33)4-3-5-28(26)34)11-30(41)20-6-7-22-14-37-31(25(22)13-20)21-8-9-29-23(12-21)16-39(2)38-29;1-19-10-20(16-35(15-19)17-25-26(32)4-3-5-29(25)37-2)11-28(36)21-6-7-23-14-33-31(24(23)12-21)22-8-9-27-30(13-22)38-18-34-27;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;1-36-25-4-2-3-23(28)22(25)15-33-14-19(6-7-20(33)16-34)30-27(35)18-5-8-24-21(13-18)26(32-31-24)17-9-11-29-12-10-17/h2*3-9,12-13,16,19,24H,10-11,14-15,17-18H2,1-2H3;3-9,12-13,18-20H,10-11,14-17H2,1-2H3;1,4-11,14,18H,2-3,12-13,15-17H2;2-5,8-13,19-20,34H,6-7,14-16H2,1H3,(H,30,35)(H,31,32)/t2*19-,24-;19-,20-;18-;19-,20?/m10101/s1.

What are the key properties of 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone;2-[(3R,5R)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S,5S)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?

1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone;2-[(3R,5R)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S,5S)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide has a molecular weight of 2587.95 g/mol, XLogP of 28.39, 34 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone;2-[(3R,5R)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S,5S)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide is sourced from PubChem (CID 159009277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159009277 — identifiers, structure, computed properties (public domain)

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