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

C21H22FN5O2 — CID 167369964

IUPAC2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
SMILESCN1CC2CCC1[C@H](F)[C@H]2Oc1ccc(-c2ccc(-n3ccnc3)cc2O)nn1
InChIInChI=1S/C21H22FN5O2/c1-26-11-13-2-6-17(26)20(22)21(13)29-19-7-5-16(24-25-19)15-4-3-14(10-18(15)28)27-9-8-23-12-27/h3-5,7-10,12-13,17,20-21,28H,2,6,11H2,1H3/t13?,17?,20-,21-/m0/s1
InChIKeyNGHPKZXYFPARMJ-UOASQOEZSA-N
MW395.44 g/mol
LogP2.84
Rot. Bonds4

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

2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol (PubChem CID 167369964) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
PubChem CID167369964
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
SMILESCN1CC2CCC1[C@H](F)[C@H]2Oc1ccc(-c2ccc(-n3ccnc3)cc2O)nn1
InChIInChI=1S/C21H22FN5O2/c1-26-11-13-2-6-17(26)20(22)21(13)29-19-7-5-16(24-25-19)15-4-3-14(10-18(15)28)27-9-8-23-12-27/h3-5,7-10,12-13,17,20-21,28H,2,6,11H2,1H3/t13?,17?,20-,21-/m0/s1
InChIKeyNGHPKZXYFPARMJ-UOASQOEZSA-N
XLogP2.84
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369710
2-[6-[[(5S,6R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369654
2-[6-[[(1S,4S,5R,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 175847605
2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370003
2-[6-[[(5S,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369681
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-[[(1R,3R,4S,5S)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370147
2-[6-[[(1S,4S,5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369310
2-[5-[[(5R,6R)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol
CID 167368721
2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369846
2-[6-[[(1R,3S,5S,6R)-1,5-dideuterio-6-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370041
[(5S,6S)-6-fluoro-5-[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid
CID 167369782

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 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) is 2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol is CN1CC2CCC1[C@H](F)[C@H]2Oc1ccc(-c2ccc(-n3ccnc3)cc2O)nn1.
What is the InChIKey of 2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The InChIKey is NGHPKZXYFPARMJ-UOASQOEZSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-26-11-13-2-6-17(26)20(22)21(13)29-19-7-5-16(24-25-19)15-4-3-14(10-18(15)28)27-9-8-23-12-27/h3-5,7-10,12-13,17,20-21,28H,2,6,11H2,1H3/t13?,17?,20-,21-/m0/s1.
What are the key properties of 2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol?
2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol has a molecular weight of 395.44 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 167369964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).