2-[6-[[(1S,4S,5R,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol

C22H24FN5O2 — CID 175847676

IUPAC2-[6-[[(1S,4S,5R,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
SMILESC[C@]12CC[C@](C)(NC1)[C@H](F)[C@@H]2Oc1ccc(-c2ccc(-n3ccnc3)cc2O)nn1
InChIInChI=1S/C22H24FN5O2/c1-21-7-8-22(2,25-12-21)19(23)20(21)30-18-6-5-16(26-27-18)15-4-3-14(11-17(15)29)28-10-9-24-13-28/h3-6,9-11,13,19-20,25,29H,7-8,12H2,1-2H3/t19-,20+,21+,22+/m1/s1
InChIKeyIFDWUPUNAPOAPP-MLNNCEHLSA-N
MW409.47 g/mol
LogP3.28
Rot. Bonds4

About 2-[6-[[(1S,4S,5R,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol

2-[6-[[(1S,4S,5R,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol (PubChem CID 175847676) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[6-[[(1S,4S,5R,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-[[(1S,4S,5R,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
PubChem CID175847676
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name2-[6-[[(1S,4S,5R,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
SMILESC[C@]12CC[C@](C)(NC1)[C@H](F)[C@@H]2Oc1ccc(-c2ccc(-n3ccnc3)cc2O)nn1
InChIInChI=1S/C22H24FN5O2/c1-21-7-8-22(2,25-12-21)19(23)20(21)30-18-6-5-16(26-27-18)15-4-3-14(11-17(15)29)28-10-9-24-13-28/h3-6,9-11,13,19-20,25,29H,7-8,12H2,1-2H3/t19-,20+,21+,22+/m1/s1
InChIKeyIFDWUPUNAPOAPP-MLNNCEHLSA-N
XLogP3.28
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(1S,4S,5R,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,4S,5R,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[6-[[(1S,4S,5R,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol (CID 175847676) is 2-[6-[[(1S,4S,5R,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[6-[[(1S,4S,5R,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[6-[[(1S,4S,5R,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol is C[C@]12CC[C@](C)(NC1)[C@H](F)[C@@H]2Oc1ccc(-c2ccc(-n3ccnc3)cc2O)nn1.
What is the InChIKey of 2-[6-[[(1S,4S,5R,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The InChIKey is IFDWUPUNAPOAPP-MLNNCEHLSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-21-7-8-22(2,25-12-21)19(23)20(21)30-18-6-5-16(26-27-18)15-4-3-14(11-17(15)29)28-10-9-24-13-28/h3-6,9-11,13,19-20,25,29H,7-8,12H2,1-2H3/t19-,20+,21+,22+/m1/s1.
What are the key properties of 2-[6-[[(1S,4S,5R,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol?
2-[6-[[(1S,4S,5R,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol has a molecular weight of 409.47 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,4S,5R,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 175847676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).