About [6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophen-3-yl] hydrogen carbonate
[6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophen-3-yl] hydrogen carbonate (PubChem CID 67527952) has the molecular formula C30H25F3N2O5S
and a molecular weight of 582.60 g/mol. Its IUPAC name is [6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophen-3-yl] hydrogen carbonate.
Molecular Properties
| Compound Name | [6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophen-3-yl] hydrogen carbonate |
|---|
| PubChem CID | 67527952 |
|---|
| Molecular Formula | C30H25F3N2O5S |
|---|
| Molecular Weight | 582.60 g/mol |
|---|
| Exact Mass | 582.14 |
|---|
| IUPAC Name | [6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophen-3-yl] hydrogen carbonate |
|---|
| SMILES | Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(OC(=O)O)csc2c1 |
|---|
| InChI | InChI=1S/C30H25F3N2O5S/c1-17(2)23-14-34-35(24-6-4-5-7-26(24)40-30(31,32)33)25(23)15-38-20-9-11-21(18(3)12-20)19-8-10-22-27(39-29(36)37)16-41-28(22)13-19/h4-14,16-17H,15H2,1-3H3,(H,36,37) |
|---|
| InChIKey | JGONGQXADVZYKG-UHFFFAOYSA-N |
|---|
| XLogP | 8.72 |
|---|
| TPSA | 82.81 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 582.60 |
| LogP ≤ 5 | 8.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophen-3-yl] hydrogen carbonate 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 [6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophen-3-yl] hydrogen carbonate?
The IUPAC name of [6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophen-3-yl] hydrogen carbonate (CID 67527952) is [6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophen-3-yl] hydrogen carbonate.
What is the SMILES notation for [6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophen-3-yl] hydrogen carbonate?
The canonical SMILES for [6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophen-3-yl] hydrogen carbonate is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(OC(=O)O)csc2c1.
What is the InChIKey of [6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophen-3-yl] hydrogen carbonate?
The InChIKey is JGONGQXADVZYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O5S/c1-17(2)23-14-34-35(24-6-4-5-7-26(24)40-30(31,32)33)25(23)15-38-20-9-11-21(18(3)12-20)19-8-10-22-27(39-29(36)37)16-41-28(22)13-19/h4-14,16-17H,15H2,1-3H3,(H,36,37).
What are the key properties of [6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophen-3-yl] hydrogen carbonate?
[6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophen-3-yl] hydrogen carbonate has a molecular weight of 582.60 g/mol, XLogP of 8.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophen-3-yl] hydrogen carbonate is sourced from PubChem (CID 67527952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).