About tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate
tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate (PubChem CID 163361219) has the molecular formula C22H28BrF3N4O5
and a molecular weight of 565.39 g/mol. Its IUPAC name is tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate |
|---|
| PubChem CID | 163361219 |
|---|
| Molecular Formula | C22H28BrF3N4O5 |
|---|
| Molecular Weight | 565.39 g/mol |
|---|
| Exact Mass | 564.12 |
|---|
| IUPAC Name | tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate |
|---|
| SMILES | CC(C)(C)OC(=O)OC1CCN(c2cc(C(F)(F)F)nc3c(Br)nn(C(=O)OC(C)(C)C)c23)CC1 |
|---|
| InChI | InChI=1S/C22H28BrF3N4O5/c1-20(2,3)34-18(31)30-16-13(11-14(22(24,25)26)27-15(16)17(23)28-30)29-9-7-12(8-10-29)33-19(32)35-21(4,5)6/h11-12H,7-10H2,1-6H3 |
|---|
| InChIKey | RIUBPWPYEFKCLU-UHFFFAOYSA-N |
|---|
| XLogP | 5.92 |
|---|
| TPSA | 95.78 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 565.39 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-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-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate (CID 163361219) is tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)OC1CCN(c2cc(C(F)(F)F)nc3c(Br)nn(C(=O)OC(C)(C)C)c23)CC1.
What is the InChIKey of tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate?
The InChIKey is RIUBPWPYEFKCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrF3N4O5/c1-20(2,3)34-18(31)30-16-13(11-14(22(24,25)26)27-15(16)17(23)28-30)29-9-7-12(8-10-29)33-19(32)35-21(4,5)6/h11-12H,7-10H2,1-6H3.
What are the key properties of tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate?
tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate has a molecular weight of 565.39 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 163361219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).