Tert-butyl (3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
C37H43FN8O5 — CID 135210041
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl (3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C37H43FN8O5/c1-36(2,3)34-42-31(44-51-34)33(47)40-19-24-11-10-23(18-28(24)38)27-14-16-39-32-29(27)30(43-46(32)20-22-8-12-26(49-7)13-9-22)41-25-15-17-45(21-25)35(48)50-37(4,5)6/h8-14,16,18,25H,15,17,19-21H2,1-7H3,(H,40,47)(H,41,43)/t25-/m1/s1
InChIKeyXRIODYWLBMGQJD-RUZDIDTESA-N
MW698.80 g/mol
LogP6.33
Rot. Bonds9
About Tert-butyl (3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
Tert-butyl (3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 135210041) has the molecular formula C37H43FN8O5 and a molecular weight of 698.80 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | Tert-butyl (3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate |
|---|---|
| PubChem CID | 135210041 |
| Molecular Formula | C37H43FN8O5 |
| Molecular Weight | 698.80 g/mol |
| Exact Mass | 698.33 |
| IUPAC Name | tert-butyl (3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate |
| SMILES | COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1 |
| InChI | InChI=1S/C37H43FN8O5/c1-36(2,3)34-42-31(44-51-34)33(47)40-19-24-11-10-23(18-28(24)38)27-14-16-39-32-29(27)30(43-46(32)20-22-8-12-26(49-7)13-9-22)41-25-15-17-45(21-25)35(48)50-37(4,5)6/h8-14,16,18,25H,15,17,19-21H2,1-7H3,(H,40,47)(H,41,43)/t25-/m1/s1 |
| InChIKey | XRIODYWLBMGQJD-RUZDIDTESA-N |
| XLogP | 6.33 |
| TPSA | 149.53 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 51 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 698.80 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl (3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of Tert-butyl (3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate (CID 135210041) is tert-butyl (3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for Tert-butyl (3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for Tert-butyl (3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate is COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1.
What is the InChIKey of Tert-butyl (3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is XRIODYWLBMGQJD-RUZDIDTESA-N. The full InChI is InChI=1S/C37H43FN8O5/c1-36(2,3)34-42-31(44-51-34)33(47)40-19-24-11-10-23(18-28(24)38)27-14-16-39-32-29(27)30(43-46(32)20-22-8-12-26(49-7)13-9-22)41-25-15-17-45(21-25)35(48)50-37(4,5)6/h8-14,16,18,25H,15,17,19-21H2,1-7H3,(H,40,47)(H,41,43)/t25-/m1/s1.
What are the key properties of Tert-butyl (3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
Tert-butyl (3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 698.80 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135210041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 135210041 — identifiers, structure, computed properties (public domain)
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