About 6-bromo-1H-pyrrolo[1,2-b]pyridazin-4-one;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;hydrofluoride
6-bromo-1H-pyrrolo[1,2-b]pyridazin-4-one;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;hydrofluoride (PubChem CID 160747954) has the molecular formula C15H10Br2F4N4O4S
and a molecular weight of 578.14 g/mol. Its IUPAC name is 6-bromo-1H-pyrrolo[1,2-b]pyridazin-4-one;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;hydrofluoride.
Molecular Properties
| Compound Name | 6-bromo-1H-pyrrolo[1,2-b]pyridazin-4-one;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;hydrofluoride |
|---|
| PubChem CID | 160747954 |
|---|
| Molecular Formula | C15H10Br2F4N4O4S |
|---|
| Molecular Weight | 578.14 g/mol |
|---|
| Exact Mass | 575.87 |
|---|
| IUPAC Name | 6-bromo-1H-pyrrolo[1,2-b]pyridazin-4-one;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;hydrofluoride |
|---|
| SMILES | F.O=S(=O)(Oc1ccnn2cc(Br)cc12)C(F)(F)F.O=c1cc[nH]n2cc(Br)cc12 |
|---|
| InChI | InChI=1S/C8H4BrF3N2O3S.C7H5BrN2O.FH/c9-5-3-6-7(1-2-13-14(6)4-5)17-18(15,16)8(10,11)12;8-5-3-6-7(11)1-2-9-10(6)4-5;/h1-4H;1-4,9H;1H |
|---|
| InChIKey | BPRGEZVVOZUTBF-UHFFFAOYSA-N |
|---|
| XLogP | 3.87 |
|---|
| TPSA | 97.94 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 578.14 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 1 |
| 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-bromo-1H-pyrrolo[1,2-b]pyridazin-4-one;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;hydrofluoride 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-bromo-1H-pyrrolo[1,2-b]pyridazin-4-one;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;hydrofluoride?
The IUPAC name of 6-bromo-1H-pyrrolo[1,2-b]pyridazin-4-one;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;hydrofluoride (CID 160747954) is 6-bromo-1H-pyrrolo[1,2-b]pyridazin-4-one;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;hydrofluoride.
What is the SMILES notation for 6-bromo-1H-pyrrolo[1,2-b]pyridazin-4-one;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;hydrofluoride?
The canonical SMILES for 6-bromo-1H-pyrrolo[1,2-b]pyridazin-4-one;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;hydrofluoride is F.O=S(=O)(Oc1ccnn2cc(Br)cc12)C(F)(F)F.O=c1cc[nH]n2cc(Br)cc12.
What is the InChIKey of 6-bromo-1H-pyrrolo[1,2-b]pyridazin-4-one;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;hydrofluoride?
The InChIKey is BPRGEZVVOZUTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3N2O3S.C7H5BrN2O.FH/c9-5-3-6-7(1-2-13-14(6)4-5)17-18(15,16)8(10,11)12;8-5-3-6-7(11)1-2-9-10(6)4-5;/h1-4H;1-4,9H;1H.
What are the key properties of 6-bromo-1H-pyrrolo[1,2-b]pyridazin-4-one;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;hydrofluoride?
6-bromo-1H-pyrrolo[1,2-b]pyridazin-4-one;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;hydrofluoride has a molecular weight of 578.14 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-pyrrolo[1,2-b]pyridazin-4-one;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;hydrofluoride is sourced from PubChem (CID 160747954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).