N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide;tert-butyl 4-[(2S,5R)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]-5-[[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate;(2S,5S)-N-(2,2-difluoropropyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidine-2-carboxamide;(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-propylpiperidine-2-carboxamide

C141H154F6N22O15S2 — CID 159608900

About N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide;tert-butyl 4-[(2S,5R)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]-5-[[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate;(2S,5S)-N-(2,2-difluoropropyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidine-2-carboxamide;(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-propylpiperidine-2-carboxamide

N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide;tert-butyl 4-[(2S,5R)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]-5-[[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate;(2S,5S)-N-(2,2-difluoropropyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidine-2-carboxamide;(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-propylpiperidine-2-carboxamide (PubChem CID 159608900) has the molecular formula C141H154F6N22O15S2 and a molecular weight of 2581.08 g/mol. Its IUPAC name is N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide;tert-butyl 4-[(2S,5R)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]-5-[[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate;(2S,5S)-N-(2,2-difluoropropyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidine-2-carboxamide;(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-propylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide;tert-butyl 4-[(2S,5R)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]-5-[[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate;(2S,5S)-N-(2,2-difluoropropyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidine-2-carboxamide;(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-propylpiperidine-2-carboxamide
• PubChem CID: 159608900
• Molecular Formula: C141H154F6N22O15S2
• Molecular Weight: 2581.08 g/mol
• Exact Mass: 2579.17
• IUPAC Name: N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide;tert-butyl 4-[(2S,5R)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]-5-[[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate;(2S,5S)-N-(2,2-difluoropropyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidine-2-carboxamide;(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-propylpiperidine-2-carboxamide
• SMILES: CCCNC(=O)[C@@H]1CC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CN1Cc1c(F)cccc1OC.COc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)NCC(C)(F)F.[2H]C([2H])([2H])Oc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nc(C)sc5c4)c3c2)CC[C@H]1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.[2H]C([2H])([2H])Oc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nc(C)sc5c4)c3c2)CC[C@H]1C(=O)N1CCN(C(C)=O)CC1
• InChI: InChI=1S/C39H44FN7O5S.C36H38FN7O4S.C33H35F3N4O3.C33H37FN4O3/c1-23-41-31-13-9-24(20-34(31)53-23)35-27-19-25(10-12-30(27)43-44-35)36(48)42-26-11-14-32(47(21-26)22-28-29(40)7-6-8-33(28)51-5)37(49)45-15-17-46(18-16-45)38(50)52-39(2,3)4;1-21-38-30-11-7-23(18-33(30)49-21)34-26-17-24(8-10-29(26)40-41-34)35(46)39-25-9-12-31(36(47)43-15-13-42(14-16-43)22(2)45)44(19-25)20-27-28(37)5-4-6-32(27)48-3;1-20-13-23(11-12-37-20)31-25-15-22(8-9-24(25)16-38-31)29(41)14-21-7-10-28(32(42)39-19-33(2,35)36)40(17-21)18-26-27(34)5-4-6-30(26)43-3;1-4-13-36-33(40)29-11-8-22(19-38(29)20-27-28(34)6-5-7-31(27)41-3)16-30(39)23-9-10-25-18-37-32(26(25)17-23)24-12-14-35-21(2)15-24/h6-10,12-13,19-20,26,32H,11,14-18,21-22H2,1-5H3,(H,42,48)(H,43,44);4-8,10-11,17-18,25,31H,9,12-16,19-20H2,1-3H3,(H,39,46)(H,40,41);4-6,8-9,11-13,15,21,28H,7,10,14,16-19H2,1-3H3,(H,39,42);5-7,9-10,12,14-15,17,22,29H,4,8,11,13,16,18-20H2,1-3H3,(H,36,40)/t26-,32+;25-,31+;21-,28-;22-,29-/m1100/s1/i5D3;3D3
• InChIKey: MMKQNSKBJFMYFC-CLJHZFAMSA-N
• XLogP: 21.67
• TPSA: 424.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 36
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2581.08
LogP ≤ 5	21.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide;tert-butyl 4-[(2S,5R)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]-5-[[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate;(2S,5S)-N-(2,2-difluoropropyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidine-2-carboxamide;(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-propylpiperidine-2-carboxamide?

The IUPAC name of N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide;tert-butyl 4-[(2S,5R)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]-5-[[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate;(2S,5S)-N-(2,2-difluoropropyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidine-2-carboxamide;(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-propylpiperidine-2-carboxamide (CID 159608900) is N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide;tert-butyl 4-[(2S,5R)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]-5-[[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate;(2S,5S)-N-(2,2-difluoropropyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidine-2-carboxamide;(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-propylpiperidine-2-carboxamide.

What is the SMILES notation for N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide;tert-butyl 4-[(2S,5R)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]-5-[[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate;(2S,5S)-N-(2,2-difluoropropyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidine-2-carboxamide;(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-propylpiperidine-2-carboxamide?

The canonical SMILES for N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide;tert-butyl 4-[(2S,5R)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]-5-[[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate;(2S,5S)-N-(2,2-difluoropropyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidine-2-carboxamide;(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-propylpiperidine-2-carboxamide is CCCNC(=O)[C@@H]1CC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CN1Cc1c(F)cccc1OC.COc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)NCC(C)(F)F.[2H]C([2H])([2H])Oc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nc(C)sc5c4)c3c2)CC[C@H]1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.[2H]C([2H])([2H])Oc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nc(C)sc5c4)c3c2)CC[C@H]1C(=O)N1CCN(C(C)=O)CC1.

What is the InChIKey of N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide;tert-butyl 4-[(2S,5R)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]-5-[[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate;(2S,5S)-N-(2,2-difluoropropyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidine-2-carboxamide;(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-propylpiperidine-2-carboxamide?

The InChIKey is MMKQNSKBJFMYFC-CLJHZFAMSA-N. The full InChI is InChI=1S/C39H44FN7O5S.C36H38FN7O4S.C33H35F3N4O3.C33H37FN4O3/c1-23-41-31-13-9-24(20-34(31)53-23)35-27-19-25(10-12-30(27)43-44-35)36(48)42-26-11-14-32(47(21-26)22-28-29(40)7-6-8-33(28)51-5)37(49)45-15-17-46(18-16-45)38(50)52-39(2,3)4;1-21-38-30-11-7-23(18-33(30)49-21)34-26-17-24(8-10-29(26)40-41-34)35(46)39-25-9-12-31(36(47)43-15-13-42(14-16-43)22(2)45)44(19-25)20-27-28(37)5-4-6-32(27)48-3;1-20-13-23(11-12-37-20)31-25-15-22(8-9-24(25)16-38-31)29(41)14-21-7-10-28(32(42)39-19-33(2,35)36)40(17-21)18-26-27(34)5-4-6-30(26)43-3;1-4-13-36-33(40)29-11-8-22(19-38(29)20-27-28(34)6-5-7-31(27)41-3)16-30(39)23-9-10-25-18-37-32(26(25)17-23)24-12-14-35-21(2)15-24/h6-10,12-13,19-20,26,32H,11,14-18,21-22H2,1-5H3,(H,42,48)(H,43,44);4-8,10-11,17-18,25,31H,9,12-16,19-20H2,1-3H3,(H,39,46)(H,40,41);4-6,8-9,11-13,15,21,28H,7,10,14,16-19H2,1-3H3,(H,39,42);5-7,9-10,12,14-15,17,22,29H,4,8,11,13,16,18-20H2,1-3H3,(H,36,40)/t26-,32+;25-,31+;21-,28-;22-,29-/m1100/s1/i5D3;3D3;;.

What are the key properties of N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide;tert-butyl 4-[(2S,5R)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]-5-[[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate;(2S,5S)-N-(2,2-difluoropropyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidine-2-carboxamide;(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-propylpiperidine-2-carboxamide?

N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide;tert-butyl 4-[(2S,5R)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]-5-[[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate;(2S,5S)-N-(2,2-difluoropropyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidine-2-carboxamide;(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-propylpiperidine-2-carboxamide has a molecular weight of 2581.08 g/mol, XLogP of 21.67, 36 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6S)-6-(4-acetylpiperazine-1-carbonyl)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carboxamide;tert-butyl 4-[(2S,5R)-1-[[2-fluoro-6-(trideuteriomethoxy)phenyl]methyl]-5-[[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate;(2S,5S)-N-(2,2-difluoropropyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidine-2-carboxamide;(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-propylpiperidine-2-carboxamide is sourced from PubChem (CID 159608900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).