About ethyl 7-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate
ethyl 7-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate (PubChem CID 22031256) has the molecular formula C50H45FN4O3
and a molecular weight of 768.93 g/mol. Its IUPAC name is ethyl 7-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate.
Molecular Properties
| Compound Name | ethyl 7-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate |
|---|
| PubChem CID | 22031256 |
|---|
| Molecular Formula | C50H45FN4O3 |
|---|
| Molecular Weight | 768.93 g/mol |
|---|
| Exact Mass | 768.35 |
|---|
| IUPAC Name | ethyl 7-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate |
|---|
| SMILES | CCOC(=O)CCCCCCOc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)cc1 |
|---|
| InChI | InChI=1S/C50H45FN4O3/c1-2-57-48(56)22-14-3-4-15-33-58-44-30-25-37(26-31-44)46-34-52-47-32-27-39(35-54(46)47)45-36-55(53-49(45)38-23-28-43(51)29-24-38)50(40-16-8-5-9-17-40,41-18-10-6-11-19-41)42-20-12-7-13-21-42/h5-13,16-21,23-32,34-36H,2-4,14-15,22,33H2,1H3 |
|---|
| InChIKey | BPTAOJXBRCRAFE-UHFFFAOYSA-N |
|---|
| XLogP | 11.40 |
|---|
| TPSA | 70.65 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 16 |
|---|
| Heavy Atoms | 58 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 768.93 |
| LogP ≤ 5 | 11.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
|---|
Analyze ethyl 7-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate 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 ethyl 7-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate?
The IUPAC name of ethyl 7-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate (CID 22031256) is ethyl 7-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate.
What is the SMILES notation for ethyl 7-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate?
The canonical SMILES for ethyl 7-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate is CCOC(=O)CCCCCCOc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)cc1.
What is the InChIKey of ethyl 7-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate?
The InChIKey is BPTAOJXBRCRAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45FN4O3/c1-2-57-48(56)22-14-3-4-15-33-58-44-30-25-37(26-31-44)46-34-52-47-32-27-39(35-54(46)47)45-36-55(53-49(45)38-23-28-43(51)29-24-38)50(40-16-8-5-9-17-40,41-18-10-6-11-19-41)42-20-12-7-13-21-42/h5-13,16-21,23-32,34-36H,2-4,14-15,22,33H2,1H3.
What are the key properties of ethyl 7-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate?
ethyl 7-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate has a molecular weight of 768.93 g/mol, XLogP of 11.40, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate is sourced from PubChem (CID 22031256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).