About 3-bromo-7-fluoroimidazo[1,2-a]pyridine;tributyl-(7-fluoroimidazo[1,2-a]pyridin-3-yl)stannane;tris(prop-1-ynyl)borane
3-bromo-7-fluoroimidazo[1,2-a]pyridine;tributyl-(7-fluoroimidazo[1,2-a]pyridin-3-yl)stannane;tris(prop-1-ynyl)borane (PubChem CID 159093115) has the molecular formula C35H44BBrF2N4Sn
and a molecular weight of 768.19 g/mol. Its IUPAC name is 3-bromo-7-fluoroimidazo[1,2-a]pyridine;tributyl-(7-fluoroimidazo[1,2-a]pyridin-3-yl)stannane;tris(prop-1-ynyl)borane.
Molecular Properties
| Compound Name | 3-bromo-7-fluoroimidazo[1,2-a]pyridine;tributyl-(7-fluoroimidazo[1,2-a]pyridin-3-yl)stannane;tris(prop-1-ynyl)borane |
|---|
| PubChem CID | 159093115 |
|---|
| Molecular Formula | C35H44BBrF2N4Sn |
|---|
| Molecular Weight | 768.19 g/mol |
|---|
| Exact Mass | 768.18 |
|---|
| IUPAC Name | 3-bromo-7-fluoroimidazo[1,2-a]pyridine;tributyl-(7-fluoroimidazo[1,2-a]pyridin-3-yl)stannane;tris(prop-1-ynyl)borane |
|---|
| SMILES | CC#CB(C#CC)C#CC.CCCC[Sn](CCCC)(CCCC)c1cnc2cc(F)ccn12.Fc1ccn2c(Br)cnc2c1 |
|---|
| InChI | InChI=1S/C9H9B.C7H4BrFN2.C7H4FN2.3C4H9.Sn/c1-4-7-10(8-5-2)9-6-3;8-6-4-10-7-3-5(9)1-2-11(6)7;8-6-1-3-10-4-2-9-7(10)5-6;3*1-3-4-2;/h1-3H3;1-4H;1-3,5H;3*1,3-4H2,2H3; |
|---|
| InChIKey | KCICCJBJAILYDL-UHFFFAOYSA-N |
|---|
| XLogP | 8.93 |
|---|
| TPSA | 34.60 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 768.19 |
| LogP ≤ 5 | 8.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 3-bromo-7-fluoroimidazo[1,2-a]pyridine;tributyl-(7-fluoroimidazo[1,2-a]pyridin-3-yl)stannane;tris(prop-1-ynyl)borane 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 3-bromo-7-fluoroimidazo[1,2-a]pyridine;tributyl-(7-fluoroimidazo[1,2-a]pyridin-3-yl)stannane;tris(prop-1-ynyl)borane?
The IUPAC name of 3-bromo-7-fluoroimidazo[1,2-a]pyridine;tributyl-(7-fluoroimidazo[1,2-a]pyridin-3-yl)stannane;tris(prop-1-ynyl)borane (CID 159093115) is 3-bromo-7-fluoroimidazo[1,2-a]pyridine;tributyl-(7-fluoroimidazo[1,2-a]pyridin-3-yl)stannane;tris(prop-1-ynyl)borane.
What is the SMILES notation for 3-bromo-7-fluoroimidazo[1,2-a]pyridine;tributyl-(7-fluoroimidazo[1,2-a]pyridin-3-yl)stannane;tris(prop-1-ynyl)borane?
The canonical SMILES for 3-bromo-7-fluoroimidazo[1,2-a]pyridine;tributyl-(7-fluoroimidazo[1,2-a]pyridin-3-yl)stannane;tris(prop-1-ynyl)borane is CC#CB(C#CC)C#CC.CCCC[Sn](CCCC)(CCCC)c1cnc2cc(F)ccn12.Fc1ccn2c(Br)cnc2c1.
What is the InChIKey of 3-bromo-7-fluoroimidazo[1,2-a]pyridine;tributyl-(7-fluoroimidazo[1,2-a]pyridin-3-yl)stannane;tris(prop-1-ynyl)borane?
The InChIKey is KCICCJBJAILYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9B.C7H4BrFN2.C7H4FN2.3C4H9.Sn/c1-4-7-10(8-5-2)9-6-3;8-6-4-10-7-3-5(9)1-2-11(6)7;8-6-1-3-10-4-2-9-7(10)5-6;3*1-3-4-2;/h1-3H3;1-4H;1-3,5H;3*1,3-4H2,2H3;.
What are the key properties of 3-bromo-7-fluoroimidazo[1,2-a]pyridine;tributyl-(7-fluoroimidazo[1,2-a]pyridin-3-yl)stannane;tris(prop-1-ynyl)borane?
3-bromo-7-fluoroimidazo[1,2-a]pyridine;tributyl-(7-fluoroimidazo[1,2-a]pyridin-3-yl)stannane;tris(prop-1-ynyl)borane has a molecular weight of 768.19 g/mol, XLogP of 8.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-fluoroimidazo[1,2-a]pyridine;tributyl-(7-fluoroimidazo[1,2-a]pyridin-3-yl)stannane;tris(prop-1-ynyl)borane is sourced from PubChem (CID 159093115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).