About [6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate
[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate (PubChem CID 87586183) has the molecular formula C37H26F4N4O3S
and a molecular weight of 682.70 g/mol. Its IUPAC name is [6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate |
|---|
| PubChem CID | 87586183 |
|---|
| Molecular Formula | C37H26F4N4O3S |
|---|
| Molecular Weight | 682.70 g/mol |
|---|
| Exact Mass | 682.17 |
|---|
| IUPAC Name | [6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate |
|---|
| SMILES | O=S(=O)(Oc1ncnc2ccc(-c3cn(C(c4ccccc4)(c4ccccc4)C4C=CC=CC4)nc3-c3ccc(F)cc3)cc12)C(F)(F)F |
|---|
| InChI | InChI=1S/C37H26F4N4O3S/c38-30-19-16-25(17-20-30)34-32(26-18-21-33-31(22-26)35(43-24-42-33)48-49(46,47)37(39,40)41)23-45(44-34)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-14,16-24,29H,15H2 |
|---|
| InChIKey | RXMRFPBQMNVCDK-UHFFFAOYSA-N |
|---|
| XLogP | 8.45 |
|---|
| TPSA | 86.97 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 49 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 682.70 |
| LogP ≤ 5 | 8.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
|---|
Analyze [6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate 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-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate (CID 87586183) is [6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ncnc2ccc(-c3cn(C(c4ccccc4)(c4ccccc4)C4C=CC=CC4)nc3-c3ccc(F)cc3)cc12)C(F)(F)F.
What is the InChIKey of [6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate?
The InChIKey is RXMRFPBQMNVCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26F4N4O3S/c38-30-19-16-25(17-20-30)34-32(26-18-21-33-31(22-26)35(43-24-42-33)48-49(46,47)37(39,40)41)23-45(44-34)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-14,16-24,29H,15H2.
What are the key properties of [6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate?
[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate has a molecular weight of 682.70 g/mol, XLogP of 8.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87586183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).