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

C23H26FN5O2 — CID 167370052

IUPAC2-[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
SMILESCc1cn(-c2ccc(-c3ccc(O[C@@H]4[C@@H](F)[C@]5(C)CC[C@@]4(C)CN5)nn3)c(O)c2)cn1
InChIInChI=1S/C23H26FN5O2/c1-14-11-29(13-25-14)15-4-5-16(18(30)10-15)17-6-7-19(28-27-17)31-21-20(24)23(3)9-8-22(21,2)12-26-23/h4-7,10-11,13,20-21,26,30H,8-9,12H2,1-3H3/t20-,21-,22+,23+/m1/s1
InChIKeyNHCPOKWVBGADTR-LUKWVAJMSA-N
MW423.49 g/mol
LogP3.59
Rot. Bonds4

About 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

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 (PubChem CID 167370052) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167370052
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name2-[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
SMILESCc1cn(-c2ccc(-c3ccc(O[C@@H]4[C@@H](F)[C@]5(C)CC[C@@]4(C)CN5)nn3)c(O)c2)cn1
InChIInChI=1S/C23H26FN5O2/c1-14-11-29(13-25-14)15-4-5-16(18(30)10-15)17-6-7-19(28-27-17)31-21-20(24)23(3)9-8-22(21,2)12-26-23/h4-7,10-11,13,20-21,26,30H,8-9,12H2,1-3H3/t20-,21-,22+,23+/m1/s1
InChIKeyNHCPOKWVBGADTR-LUKWVAJMSA-N
XLogP3.59
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
2-[6-[[(1R,4R,5S,6R)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 175847621
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-[[(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,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
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,4R,5S,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 175847679
2-[6-[(2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167360710
2-[6-[(2,6-difluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167360602
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
2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167369487
2-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167369292

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn(-c2ccc(-c3ccc(O[C@@H]4[C@@H](F)[C@]5(C)CC[C@@]4(C)CN5)nn3)c(O)c2)cn1.
What is the InChIKey of 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?
The InChIKey is NHCPOKWVBGADTR-LUKWVAJMSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-14-11-29(13-25-14)15-4-5-16(18(30)10-15)17-6-7-19(28-27-17)31-21-20(24)23(3)9-8-22(21,2)12-26-23/h4-7,10-11,13,20-21,26,30H,8-9,12H2,1-3H3/t20-,21-,22+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 423.49 g/mol, XLogP of 3.59, 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-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(4-methylimidazol-1-yl)phenol is sourced from PubChem (CID 167370052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).