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

C21H23FN6O2 — CID 175847565

IUPAC2-[6-[[(1R,4R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol
SMILESCN1C[C@H]2CC[C@]1(C)C(F)C2Oc1ccc(-c2ccc(-n3ccnn3)cc2O)nn1
InChIInChI=1S/C21H23FN6O2/c1-21-8-7-13(12-27(21)2)19(20(21)22)30-18-6-5-16(24-25-18)15-4-3-14(11-17(15)29)28-10-9-23-26-28/h3-6,9-11,13,19-20,29H,7-8,12H2,1-2H3/t13-,19?,20?,21-/m1/s1
InChIKeyXXFXYMUCLQYERL-UMOPQECESA-N
MW410.45 g/mol
LogP2.63
Rot. Bonds4

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

2-[6-[[(1R,4R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol (PubChem CID 175847565) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[6-[[(1R,4R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,4R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol
PubChem CID175847565
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name2-[6-[[(1R,4R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol
SMILESCN1C[C@H]2CC[C@]1(C)C(F)C2Oc1ccc(-c2ccc(-n3ccnn3)cc2O)nn1
InChIInChI=1S/C21H23FN6O2/c1-21-8-7-13(12-27(21)2)19(20(21)22)30-18-6-5-16(24-25-18)15-4-3-14(11-17(15)29)28-10-9-23-26-28/h3-6,9-11,13,19-20,29H,7-8,12H2,1-2H3/t13-,19?,20?,21-/m1/s1
InChIKeyXXFXYMUCLQYERL-UMOPQECESA-N
XLogP2.63
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[6-[[(1R,4R,5R,6S)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol
CID 167369848
2-[6-[[(1S,5S,6S)-6-fluoro-1-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369976
2-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol
CID 167360429
2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol
CID 162372931
2-[6-[[(1R,4R,5S,6R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369495
2-[6-[[(1R,5R,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]-5-[2-(trideuteriomethoxy)-4-pyridinyl]phenol
CID 167369284
2-[6-[[(1S,4S,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(4-methylimidazol-1-yl)phenol
CID 175847721
2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369964
2-[6-[[(1S,4S,5S,6R)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol
CID 167369772
2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370208
2-[7-[(3R,4R)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol
CID 167449832
2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol
CID 154983316

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,4R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol?
The IUPAC name of 2-[6-[[(1R,4R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol (CID 175847565) is 2-[6-[[(1R,4R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol.
What is the SMILES notation for 2-[6-[[(1R,4R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol?
The canonical SMILES for 2-[6-[[(1R,4R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol is CN1C[C@H]2CC[C@]1(C)C(F)C2Oc1ccc(-c2ccc(-n3ccnn3)cc2O)nn1.
What is the InChIKey of 2-[6-[[(1R,4R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol?
The InChIKey is XXFXYMUCLQYERL-UMOPQECESA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-21-8-7-13(12-27(21)2)19(20(21)22)30-18-6-5-16(24-25-18)15-4-3-14(11-17(15)29)28-10-9-23-26-28/h3-6,9-11,13,19-20,29H,7-8,12H2,1-2H3/t13-,19?,20?,21-/m1/s1.
What are the key properties of 2-[6-[[(1R,4R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol?
2-[6-[[(1R,4R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol has a molecular weight of 410.45 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,4R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol is sourced from PubChem (CID 175847565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).