About tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate
tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate (PubChem CID 139323915) has the molecular formula C27H32FN7O2
and a molecular weight of 505.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate |
|---|
| PubChem CID | 139323915 |
|---|
| Molecular Formula | C27H32FN7O2 |
|---|
| Molecular Weight | 505.60 g/mol |
|---|
| Exact Mass | 505.26 |
|---|
| IUPAC Name | tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate |
|---|
| SMILES | CC(CNc1ccc(-c2ccc3[nH]nc(NCCNC(=O)OC(C)(C)C)c3c2)nn1)c1ccc(F)cc1 |
|---|
| InChI | InChI=1S/C27H32FN7O2/c1-17(18-5-8-20(28)9-6-18)16-31-24-12-11-22(32-34-24)19-7-10-23-21(15-19)25(35-33-23)29-13-14-30-26(36)37-27(2,3)4/h5-12,15,17H,13-14,16H2,1-4H3,(H,30,36)(H,31,34)(H2,29,33,35) |
|---|
| InChIKey | PZUSOXGKKNSVGX-UHFFFAOYSA-N |
|---|
| XLogP | 5.31 |
|---|
| TPSA | 116.85 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 505.60 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate 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 N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate (CID 139323915) is tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate is CC(CNc1ccc(-c2ccc3[nH]nc(NCCNC(=O)OC(C)(C)C)c3c2)nn1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate?
The InChIKey is PZUSOXGKKNSVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O2/c1-17(18-5-8-20(28)9-6-18)16-31-24-12-11-22(32-34-24)19-7-10-23-21(15-19)25(35-33-23)29-13-14-30-26(36)37-27(2,3)4/h5-12,15,17H,13-14,16H2,1-4H3,(H,30,36)(H,31,34)(H2,29,33,35).
What are the key properties of tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate has a molecular weight of 505.60 g/mol, XLogP of 5.31, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate is sourced from PubChem (CID 139323915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).