About methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741491) has the molecular formula C27H32FN5O4
and a molecular weight of 509.58 g/mol. Its IUPAC name is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.
Molecular Properties
| Compound Name | methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate |
|---|
| PubChem CID | 126741491 |
|---|
| Molecular Formula | C27H32FN5O4 |
|---|
| Molecular Weight | 509.58 g/mol |
|---|
| Exact Mass | 509.24 |
|---|
| IUPAC Name | methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate |
|---|
| SMILES | COC(=O)c1cc(N2CCN(C(=O)OCC(C)C)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1 |
|---|
| InChI | InChI=1S/C27H32FN5O4/c1-17(2)16-37-27(35)32-13-11-31(12-14-32)22-15-21(26(34)36-3)29-25-23(22)24(18-5-4-6-18)30-33(25)20-9-7-19(28)8-10-20/h7-10,15,17-18H,4-6,11-14,16H2,1-3H3 |
|---|
| InChIKey | HCTCMOPCFKFCQP-UHFFFAOYSA-N |
|---|
| XLogP | 4.53 |
|---|
| TPSA | 89.79 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 509.58 |
| LogP ≤ 5 | 4.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrazolo[5,4-b]pyridine-6-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 methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741491) is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCN(C(=O)OCC(C)C)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is HCTCMOPCFKFCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4/c1-17(2)16-37-27(35)32-13-11-31(12-14-32)22-15-21(26(34)36-3)29-25-23(22)24(18-5-4-6-18)30-33(25)20-9-7-19(28)8-10-20/h7-10,15,17-18H,4-6,11-14,16H2,1-3H3.
What are the key properties of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 509.58 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).