About 6-bromo-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
6-bromo-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375127) has the molecular formula C18H16BrClFN5O2
and a molecular weight of 468.71 g/mol. Its IUPAC name is 6-bromo-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
Molecular Properties
| Compound Name | 6-bromo-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide |
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| PubChem CID | 163375127 |
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| Molecular Formula | C18H16BrClFN5O2 |
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| Molecular Weight | 468.71 g/mol |
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| Exact Mass | 467.02 |
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| IUPAC Name | 6-bromo-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide |
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| SMILES | N/C(=N\c1cc(F)c(O)cc1Cl)c1cnn2cc(Br)cc2c1N[C@H]1CCOC1 |
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| InChI | InChI=1S/C18H16BrClFN5O2/c19-9-3-15-17(24-10-1-2-28-8-10)11(6-23-26(15)7-9)18(22)25-14-5-13(21)16(27)4-12(14)20/h3-7,10,24,27H,1-2,8H2,(H2,22,25)/t10-/m0/s1 |
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| InChIKey | LDDAQDFHDHPLBC-JTQLQIEISA-N |
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| XLogP | 3.83 |
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| TPSA | 97.17 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 468.71 |
| LogP ≤ 5 | 3.83 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-bromo-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 6-bromo-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375127) is 6-bromo-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 6-bromo-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 6-bromo-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is N/C(=N\c1cc(F)c(O)cc1Cl)c1cnn2cc(Br)cc2c1N[C@H]1CCOC1.
What is the InChIKey of 6-bromo-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is LDDAQDFHDHPLBC-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16BrClFN5O2/c19-9-3-15-17(24-10-1-2-28-8-10)11(6-23-26(15)7-9)18(22)25-14-5-13(21)16(27)4-12(14)20/h3-7,10,24,27H,1-2,8H2,(H2,22,25)/t10-/m0/s1.
What are the key properties of 6-bromo-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
6-bromo-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 468.71 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).