About 5-[[6-[4-chloro-2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium
5-[[6-[4-chloro-2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium (PubChem CID 91095015) has the molecular formula C24H14ClF5N5+
and a molecular weight of 502.85 g/mol. Its IUPAC name is 5-[[6-[4-chloro-2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium.
Molecular Properties
| Compound Name | 5-[[6-[4-chloro-2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium |
|---|
| PubChem CID | 91095015 |
|---|
| Molecular Formula | C24H14ClF5N5+ |
|---|
| Molecular Weight | 502.85 g/mol |
|---|
| Exact Mass | 502.09 |
|---|
| IUPAC Name | 5-[[6-[4-chloro-2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium |
|---|
| SMILES | Fc1cccc(-c2nc3cn[n+](Cc4ccc(-c5ccc(Cl)cc5C(F)(F)F)nc4)cc3[nH]2)c1F |
|---|
| InChI | InChI=1S/C24H13ClF5N5/c25-14-5-6-15(17(8-14)24(28,29)30)19-7-4-13(9-31-19)11-35-12-21-20(10-32-35)33-23(34-21)16-2-1-3-18(26)22(16)27/h1-10,12H,11H2/p+1 |
|---|
| InChIKey | XTTFYRFSDHWBIJ-UHFFFAOYSA-O |
|---|
| XLogP | 5.97 |
|---|
| TPSA | 58.34 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 502.85 |
| LogP ≤ 5 | 5.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Analyze 5-[[6-[4-chloro-2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium 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 5-[[6-[4-chloro-2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium?
The IUPAC name of 5-[[6-[4-chloro-2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium (CID 91095015) is 5-[[6-[4-chloro-2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium.
What is the SMILES notation for 5-[[6-[4-chloro-2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium?
The canonical SMILES for 5-[[6-[4-chloro-2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium is Fc1cccc(-c2nc3cn[n+](Cc4ccc(-c5ccc(Cl)cc5C(F)(F)F)nc4)cc3[nH]2)c1F.
What is the InChIKey of 5-[[6-[4-chloro-2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium?
The InChIKey is XTTFYRFSDHWBIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H13ClF5N5/c25-14-5-6-15(17(8-14)24(28,29)30)19-7-4-13(9-31-19)11-35-12-21-20(10-32-35)33-23(34-21)16-2-1-3-18(26)22(16)27/h1-10,12H,11H2/p+1.
What are the key properties of 5-[[6-[4-chloro-2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium?
5-[[6-[4-chloro-2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium has a molecular weight of 502.85 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[4-chloro-2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium is sourced from PubChem (CID 91095015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).