About tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate
tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 146618999) has the molecular formula C31H31N7O2
and a molecular weight of 533.64 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate |
|---|
| PubChem CID | 146618999 |
|---|
| Molecular Formula | C31H31N7O2 |
|---|
| Molecular Weight | 533.64 g/mol |
|---|
| Exact Mass | 533.25 |
|---|
| IUPAC Name | tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate |
|---|
| SMILES | Cn1cc2cc(-c3ncc4c(cnn4C[C@@H]4CCN(C(=O)OC(C)(C)C)C4)c3-c3ccc(C#N)cc3)ccc2n1 |
|---|
| InChI | InChI=1S/C31H31N7O2/c1-31(2,3)40-30(39)37-12-11-21(17-37)18-38-27-16-33-29(23-9-10-26-24(13-23)19-36(4)35-26)28(25(27)15-34-38)22-7-5-20(14-32)6-8-22/h5-10,13,15-16,19,21H,11-12,17-18H2,1-4H3/t21-/m1/s1 |
|---|
| InChIKey | XMSCAXYKILFTSC-OAQYLSRUSA-N |
|---|
| XLogP | 5.78 |
|---|
| TPSA | 101.86 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 533.64 |
| LogP ≤ 5 | 5.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-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 (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 146618999) is tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate is Cn1cc2cc(-c3ncc4c(cnn4C[C@@H]4CCN(C(=O)OC(C)(C)C)C4)c3-c3ccc(C#N)cc3)ccc2n1.
What is the InChIKey of tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is XMSCAXYKILFTSC-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H31N7O2/c1-31(2,3)40-30(39)37-12-11-21(17-37)18-38-27-16-33-29(23-9-10-26-24(13-23)19-36(4)35-26)28(25(27)15-34-38)22-7-5-20(14-32)6-8-22/h5-10,13,15-16,19,21H,11-12,17-18H2,1-4H3/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 533.64 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-(4-cyanophenyl)-5-(2-methylindazol-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146618999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).