About tert-butyl 3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate
tert-butyl 3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate (PubChem CID 168825195) has the molecular formula C27H29F3N6O4
and a molecular weight of 558.56 g/mol. Its IUPAC name is tert-butyl 3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate |
|---|
| PubChem CID | 168825195 |
|---|
| Molecular Formula | C27H29F3N6O4 |
|---|
| Molecular Weight | 558.56 g/mol |
|---|
| Exact Mass | 558.22 |
|---|
| IUPAC Name | tert-butyl 3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate |
|---|
| SMILES | COCCn1cc(-c2ccnc3c2c(C2CN(C(=O)OC(C)(C)C)C2)nn3-c2ccc(OC(F)(F)F)cc2)cn1 |
|---|
| InChI | InChI=1S/C27H29F3N6O4/c1-26(2,3)40-25(37)34-14-18(15-34)23-22-21(17-13-32-35(16-17)11-12-38-4)9-10-31-24(22)36(33-23)19-5-7-20(8-6-19)39-27(28,29)30/h5-10,13,16,18H,11-12,14-15H2,1-4H3 |
|---|
| InChIKey | KQFPDAJESMPPKG-UHFFFAOYSA-N |
|---|
| XLogP | 5.16 |
|---|
| TPSA | 96.53 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 558.56 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze tert-butyl 3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate (CID 168825195) is tert-butyl 3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate is COCCn1cc(-c2ccnc3c2c(C2CN(C(=O)OC(C)(C)C)C2)nn3-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of tert-butyl 3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate?
The InChIKey is KQFPDAJESMPPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O4/c1-26(2,3)40-25(37)34-14-18(15-34)23-22-21(17-13-32-35(16-17)11-12-38-4)9-10-31-24(22)36(33-23)19-5-7-20(8-6-19)39-27(28,29)30/h5-10,13,16,18H,11-12,14-15H2,1-4H3.
What are the key properties of tert-butyl 3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate has a molecular weight of 558.56 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 168825195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).