About N-(4-benzoylphenyl)-4-chloro-1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
N-(4-benzoylphenyl)-4-chloro-1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122442890) has the molecular formula C35H30ClN5O2
and a molecular weight of 588.11 g/mol. Its IUPAC name is N-(4-benzoylphenyl)-4-chloro-1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.
Molecular Properties
| Compound Name | N-(4-benzoylphenyl)-4-chloro-1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide |
|---|
| PubChem CID | 122442890 |
|---|
| Molecular Formula | C35H30ClN5O2 |
|---|
| Molecular Weight | 588.11 g/mol |
|---|
| Exact Mass | 587.21 |
|---|
| IUPAC Name | N-(4-benzoylphenyl)-4-chloro-1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide |
|---|
| SMILES | C#Cc1ccc(CN2CCC(n3nc(C)c4c(Cl)c(C(=O)Nc5ccc(C(=O)c6ccccc6)cc5)cnc43)CC2)cc1 |
|---|
| InChI | InChI=1S/C35H30ClN5O2/c1-3-24-9-11-25(12-10-24)22-40-19-17-29(18-20-40)41-34-31(23(2)39-41)32(36)30(21-37-34)35(43)38-28-15-13-27(14-16-28)33(42)26-7-5-4-6-8-26/h1,4-16,21,29H,17-20,22H2,2H3,(H,38,43) |
|---|
| InChIKey | YPCMTWBLRZPPSL-UHFFFAOYSA-N |
|---|
| XLogP | 6.69 |
|---|
| TPSA | 80.12 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 588.11 |
| LogP ≤ 5 | 6.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze N-(4-benzoylphenyl)-4-chloro-1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide 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 N-(4-benzoylphenyl)-4-chloro-1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-(4-benzoylphenyl)-4-chloro-1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 122442890) is N-(4-benzoylphenyl)-4-chloro-1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-(4-benzoylphenyl)-4-chloro-1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-(4-benzoylphenyl)-4-chloro-1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is C#Cc1ccc(CN2CCC(n3nc(C)c4c(Cl)c(C(=O)Nc5ccc(C(=O)c6ccccc6)cc5)cnc43)CC2)cc1.
What is the InChIKey of N-(4-benzoylphenyl)-4-chloro-1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is YPCMTWBLRZPPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClN5O2/c1-3-24-9-11-25(12-10-24)22-40-19-17-29(18-20-40)41-34-31(23(2)39-41)32(36)30(21-37-34)35(43)38-28-15-13-27(14-16-28)33(42)26-7-5-4-6-8-26/h1,4-16,21,29H,17-20,22H2,2H3,(H,38,43).
What are the key properties of N-(4-benzoylphenyl)-4-chloro-1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
N-(4-benzoylphenyl)-4-chloro-1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 588.11 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzoylphenyl)-4-chloro-1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122442890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).