Tert-butyl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-difluoro-1-[(1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one;propan-2-yl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
C147H167F5N36O23S4 — CID 159469629
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-difluoro-1-[(1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one;propan-2-yl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1CCN3c1ccc(S(C)(=O)=O)cc1F)C2.CC(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1CCN3c1ccc(S(C)(=O)=O)cc1F)C2.CS(=O)(=O)c1ccc(-n2ccc3c(OC4C[C@@H]5CC[C@@H](C4)N5S(=O)(=O)C4CC4)ncnc32)c(F)c1.Cc1nc(-n2cncn2)ccc1-n1ccc2c(OC3C[C@@H]4CC[C@@H](C3)N4C(=O)C(C)(F)F)ncnc21.Cc1nc(-n2cncn2)ccc1-n1ccc2c(OC3C[C@@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)ncnc21.Cc1nc(-n2cncn2)ccc1-n1ccc2c(OC3C[C@@H]4CC[C@@H](C3)N4C(=O)OC(C)C)ncnc21
InChIInChI=1S/C26H30N8O3.C25H31FN4O5S.C25H28N8O3.C24H24F2N8O2.C24H29FN4O5S.C23H25FN4O5S2/c1-16-21(7-8-22(31-16)33-15-27-13-30-33)32-10-9-20-23(32)28-14-29-24(20)36-19-11-17-5-6-18(12-19)34(17)25(35)37-26(2,3)4;1-25(2,3)35-24(31)30-15-5-6-16(30)12-17(11-15)34-23-19-9-10-29(22(19)27-14-28-23)21-8-7-18(13-20(21)26)36(4,32)33;1-15(2)35-25(34)33-17-4-5-18(33)11-19(10-17)36-24-20-8-9-31(23(20)27-13-28-24)21-6-7-22(30-16(21)3)32-14-26-12-29-32;1-14-19(5-6-20(31-14)33-13-27-11-30-33)32-8-7-18-21(32)28-12-29-22(18)36-17-9-15-3-4-16(10-17)34(15)23(35)24(2,25)26;1-14(2)33-24(30)29-15-4-5-16(29)11-17(10-15)34-23-19-8-9-28(22(19)26-13-27-23)21-7-6-18(12-20(21)25)35(3,31)32;1-34(29,30)18-6-7-21(20(24)12-18)27-9-8-19-22(27)25-13-26-23(19)33-16-10-14-2-3-15(11-16)28(14)35(31,32)17-4-5-17/h7-10,13-15,17-19H,5-6,11-12H2,1-4H3;7-8,13-17H,5-6,9-12H2,1-4H3;6-9,12-15,17-19H,4-5,10-11H2,1-3H3;5-8,11-13,15-17H,3-4,9-10H2,1-2H3;6-7,12-17H,4-5,8-11H2,1-3H3;6-9,12-17H,2-5,10-11H2,1H3/t17-,18-;15-,16-;17-,18-;2*15-,16-;14-,15-/m000000/s1
InChIKeyLVQFNCLITJVGCV-GHCJGURYSA-N
MW3029.44 g/mol
LogP21.38
Rot. Bonds29
About Tert-butyl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-difluoro-1-[(1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one;propan-2-yl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
Tert-butyl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-difluoro-1-[(1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one;propan-2-yl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 159469629) has the molecular formula C147H167F5N36O23S4 and a molecular weight of 3029.44 g/mol. Its IUPAC name is tert-butyl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-difluoro-1-[(1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one;propan-2-yl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
Molecular Properties
| Compound Name | Tert-butyl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-difluoro-1-[(1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one;propan-2-yl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate |
|---|---|
| PubChem CID | 159469629 |
| Molecular Formula | C147H167F5N36O23S4 |
| Molecular Weight | 3029.44 g/mol |
| Exact Mass | 3027.18 |
| IUPAC Name | tert-butyl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-difluoro-1-[(1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one;propan-2-yl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate |
| SMILES | CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1CCN3c1ccc(S(C)(=O)=O)cc1F)C2.CC(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1CCN3c1ccc(S(C)(=O)=O)cc1F)C2.CS(=O)(=O)c1ccc(-n2ccc3c(OC4C[C@@H]5CC[C@@H](C4)N5S(=O)(=O)C4CC4)ncnc32)c(F)c1.Cc1nc(-n2cncn2)ccc1-n1ccc2c(OC3C[C@@H]4CC[C@@H](C3)N4C(=O)C(C)(F)F)ncnc21.Cc1nc(-n2cncn2)ccc1-n1ccc2c(OC3C[C@@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)ncnc21.Cc1nc(-n2cncn2)ccc1-n1ccc2c(OC3C[C@@H]4CC[C@@H](C3)N4C(=O)OC(C)C)ncnc21 |
| InChI | InChI=1S/C26H30N8O3.C25H31FN4O5S.C25H28N8O3.C24H24F2N8O2.C24H29FN4O5S.C23H25FN4O5S2/c1-16-21(7-8-22(31-16)33-15-27-13-30-33)32-10-9-20-23(32)28-14-29-24(20)36-19-11-17-5-6-18(12-19)34(17)25(35)37-26(2,3)4;1-25(2,3)35-24(31)30-15-5-6-16(30)12-17(11-15)34-23-19-9-10-29(22(19)27-14-28-23)21-8-7-18(13-20(21)26)36(4,32)33;1-15(2)35-25(34)33-17-4-5-18(33)11-19(10-17)36-24-20-8-9-31(23(20)27-13-28-24)21-6-7-22(30-16(21)3)32-14-26-12-29-32;1-14-19(5-6-20(31-14)33-13-27-11-30-33)32-8-7-18-21(32)28-12-29-22(18)36-17-9-15-3-4-16(10-17)34(15)23(35)24(2,25)26;1-14(2)33-24(30)29-15-4-5-16(29)11-17(10-15)34-23-19-8-9-28(22(19)26-13-27-23)21-7-6-18(12-20(21)25)35(3,31)32;1-34(29,30)18-6-7-21(20(24)12-18)27-9-8-19-22(27)25-13-26-23(19)33-16-10-14-2-3-15(11-16)28(14)35(31,32)17-4-5-17/h7-10,13-15,17-19H,5-6,11-12H2,1-4H3;7-8,13-17H,5-6,9-12H2,1-4H3;6-9,12-15,17-19H,4-5,10-11H2,1-3H3;5-8,11-13,15-17H,3-4,9-10H2,1-2H3;6-7,12-17H,4-5,8-11H2,1-3H3;6-9,12-17H,2-5,10-11H2,1H3/t17-,18-;15-,16-;17-,18-;2*15-,16-;14-,15-/m000000/s1 |
| InChIKey | LVQFNCLITJVGCV-GHCJGURYSA-N |
| XLogP | 21.38 |
| TPSA | 645.33 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 53 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 215 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3029.44 |
| LogP ≤ 5 | 21.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 53 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butyl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-difluoro-1-[(1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one;propan-2-yl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of Tert-butyl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-difluoro-1-[(1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one;propan-2-yl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 159469629) is tert-butyl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-difluoro-1-[(1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one;propan-2-yl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for Tert-butyl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-difluoro-1-[(1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one;propan-2-yl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for Tert-butyl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-difluoro-1-[(1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one;propan-2-yl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1CCN3c1ccc(S(C)(=O)=O)cc1F)C2.CC(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1CCN3c1ccc(S(C)(=O)=O)cc1F)C2.CS(=O)(=O)c1ccc(-n2ccc3c(OC4C[C@@H]5CC[C@@H](C4)N5S(=O)(=O)C4CC4)ncnc32)c(F)c1.Cc1nc(-n2cncn2)ccc1-n1ccc2c(OC3C[C@@H]4CC[C@@H](C3)N4C(=O)C(C)(F)F)ncnc21.Cc1nc(-n2cncn2)ccc1-n1ccc2c(OC3C[C@@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)ncnc21.Cc1nc(-n2cncn2)ccc1-n1ccc2c(OC3C[C@@H]4CC[C@@H](C3)N4C(=O)OC(C)C)ncnc21.
What is the InChIKey of Tert-butyl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-difluoro-1-[(1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one;propan-2-yl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LVQFNCLITJVGCV-GHCJGURYSA-N. The full InChI is InChI=1S/C26H30N8O3.C25H31FN4O5S.C25H28N8O3.C24H24F2N8O2.C24H29FN4O5S.C23H25FN4O5S2/c1-16-21(7-8-22(31-16)33-15-27-13-30-33)32-10-9-20-23(32)28-14-29-24(20)36-19-11-17-5-6-18(12-19)34(17)25(35)37-26(2,3)4;1-25(2,3)35-24(31)30-15-5-6-16(30)12-17(11-15)34-23-19-9-10-29(22(19)27-14-28-23)21-8-7-18(13-20(21)26)36(4,32)33;1-15(2)35-25(34)33-17-4-5-18(33)11-19(10-17)36-24-20-8-9-31(23(20)27-13-28-24)21-6-7-22(30-16(21)3)32-14-26-12-29-32;1-14-19(5-6-20(31-14)33-13-27-11-30-33)32-8-7-18-21(32)28-12-29-22(18)36-17-9-15-3-4-16(10-17)34(15)23(35)24(2,25)26;1-14(2)33-24(30)29-15-4-5-16(29)11-17(10-15)34-23-19-8-9-28(22(19)26-13-27-23)21-7-6-18(12-20(21)25)35(3,31)32;1-34(29,30)18-6-7-21(20(24)12-18)27-9-8-19-22(27)25-13-26-23(19)33-16-10-14-2-3-15(11-16)28(14)35(31,32)17-4-5-17/h7-10,13-15,17-19H,5-6,11-12H2,1-4H3;7-8,13-17H,5-6,9-12H2,1-4H3;6-9,12-15,17-19H,4-5,10-11H2,1-3H3;5-8,11-13,15-17H,3-4,9-10H2,1-2H3;6-7,12-17H,4-5,8-11H2,1-3H3;6-9,12-17H,2-5,10-11H2,1H3/t17-,18-;15-,16-;17-,18-;2*15-,16-;14-,15-/m000000/s1.
What are the key properties of Tert-butyl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-difluoro-1-[(1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one;propan-2-yl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
Tert-butyl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-difluoro-1-[(1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one;propan-2-yl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 3029.44 g/mol, XLogP of 21.38, 29 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-difluoro-1-[(1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one;propan-2-yl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 159469629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 159469629 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.