About tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]amino]piperidine-1-carboxylate
tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 134325337) has the molecular formula C29H36N6O3
and a molecular weight of 516.65 g/mol. Its IUPAC name is tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]amino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]amino]piperidine-1-carboxylate |
|---|
| PubChem CID | 134325337 |
|---|
| Molecular Formula | C29H36N6O3 |
|---|
| Molecular Weight | 516.65 g/mol |
|---|
| Exact Mass | 516.28 |
|---|
| IUPAC Name | tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]amino]piperidine-1-carboxylate |
|---|
| SMILES | Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(NC3CCN(C(=O)OC(C)(C)C)CC3)c2)c1 |
|---|
| InChI | InChI=1S/C29H36N6O3/c1-19-5-6-20(27(36)33-22-7-8-22)13-26(19)21-15-31-35(18-21)25-14-24(16-30-17-25)32-23-9-11-34(12-10-23)28(37)38-29(2,3)4/h5-6,13-18,22-23,32H,7-12H2,1-4H3,(H,33,36) |
|---|
| InChIKey | FYPHQPVKSFOEAT-UHFFFAOYSA-N |
|---|
| XLogP | 4.95 |
|---|
| TPSA | 101.38 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 516.65 |
| LogP ≤ 5 | 4.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]amino]piperidine-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 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]amino]piperidine-1-carboxylate (CID 134325337) is tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]amino]piperidine-1-carboxylate is Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(NC3CCN(C(=O)OC(C)(C)C)CC3)c2)c1.
What is the InChIKey of tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is FYPHQPVKSFOEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-19-5-6-20(27(36)33-22-7-8-22)13-26(19)21-15-31-35(18-21)25-14-24(16-30-17-25)32-23-9-11-34(12-10-23)28(37)38-29(2,3)4/h5-6,13-18,22-23,32H,7-12H2,1-4H3,(H,33,36).
What are the key properties of tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 516.65 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-3-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 134325337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).