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

C21H22FN5O2 — CID 167369289

IUPAC2-[6-[[(1S,4S,5S,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(4-methylimidazol-1-yl)phenol
SMILESCc1cn(-c2ccc(-c3ccc(O[C@H]4[C@H]5CC[C@H](NC5)[C@@H]4F)nn3)c(O)c2)cn1
InChIInChI=1S/C21H22FN5O2/c1-12-10-27(11-24-12)14-3-4-15(18(28)8-14)16-6-7-19(26-25-16)29-21-13-2-5-17(20(21)22)23-9-13/h3-4,6-8,10-11,13,17,20-21,23,28H,2,5,9H2,1H3/t13-,17-,20-,21-/m0/s1
InChIKeyLIAWGMPSQPKLSZ-AACQNTANSA-N
MW395.44 g/mol
LogP2.81
Rot. Bonds4

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

2-[6-[[(1S,4S,5S,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(4-methylimidazol-1-yl)phenol (PubChem CID 167369289) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[6-[[(1S,4S,5S,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(4-methylimidazol-1-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,4S,5S,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(4-methylimidazol-1-yl)phenol
PubChem CID167369289
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name2-[6-[[(1S,4S,5S,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(4-methylimidazol-1-yl)phenol
SMILESCc1cn(-c2ccc(-c3ccc(O[C@H]4[C@H]5CC[C@H](NC5)[C@@H]4F)nn3)c(O)c2)cn1
InChIInChI=1S/C21H22FN5O2/c1-12-10-27(11-24-12)14-3-4-15(18(28)8-14)16-6-7-19(26-25-16)29-21-13-2-5-17(20(21)22)23-9-13/h3-4,6-8,10-11,13,17,20-21,23,28H,2,5,9H2,1H3/t13-,17-,20-,21-/m0/s1
InChIKeyLIAWGMPSQPKLSZ-AACQNTANSA-N
XLogP2.81
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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,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-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369681
2-[6-[[(1S,4S,5S,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(4-methylimidazol-1-yl)phenol
CID 167370052
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,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-[[(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-[[(1R,3S,5S,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167360510
2-[6-[(2-fluoro-6,7-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167360414
2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167360686
2-[6-[(6-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167369302
5-imidazol-1-yl-2-[6-[[(1R,4R,5S)-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]phenol
CID 167370190

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,4S,5S,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(4-methylimidazol-1-yl)phenol?
The IUPAC name of 2-[6-[[(1S,4S,5S,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(4-methylimidazol-1-yl)phenol (CID 167369289) is 2-[6-[[(1S,4S,5S,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(4-methylimidazol-1-yl)phenol.
What is the SMILES notation for 2-[6-[[(1S,4S,5S,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(4-methylimidazol-1-yl)phenol?
The canonical SMILES for 2-[6-[[(1S,4S,5S,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(4-methylimidazol-1-yl)phenol is Cc1cn(-c2ccc(-c3ccc(O[C@H]4[C@H]5CC[C@H](NC5)[C@@H]4F)nn3)c(O)c2)cn1.
What is the InChIKey of 2-[6-[[(1S,4S,5S,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(4-methylimidazol-1-yl)phenol?
The InChIKey is LIAWGMPSQPKLSZ-AACQNTANSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-12-10-27(11-24-12)14-3-4-15(18(28)8-14)16-6-7-19(26-25-16)29-21-13-2-5-17(20(21)22)23-9-13/h3-4,6-8,10-11,13,17,20-21,23,28H,2,5,9H2,1H3/t13-,17-,20-,21-/m0/s1.
What are the key properties of 2-[6-[[(1S,4S,5S,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(4-methylimidazol-1-yl)phenol?
2-[6-[[(1S,4S,5S,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(4-methylimidazol-1-yl)phenol has a molecular weight of 395.44 g/mol, XLogP of 2.81, 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,5S,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(4-methylimidazol-1-yl)phenol is sourced from PubChem (CID 167369289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).