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

C22H24FN5O2 — CID 175847721

IUPAC2-[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
SMILESCc1cn(-c2ccc(-c3ccc(O[C@@H]4[C@H]5CC[C@](C)(NC5)[C@H]4F)nn3)c(O)c2)cn1
InChIInChI=1S/C22H24FN5O2/c1-13-11-28(12-24-13)15-3-4-16(18(29)9-15)17-5-6-19(27-26-17)30-20-14-7-8-22(2,21(20)23)25-10-14/h3-6,9,11-12,14,20-21,25,29H,7-8,10H2,1-2H3/t14-,20+,21-,22-/m0/s1
InChIKeyDIUBGTBPVGNXHZ-AMAIZTLDSA-N
MW409.47 g/mol
LogP3.20
Rot. Bonds4

About 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

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 (PubChem CID 175847721) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID175847721
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name2-[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
SMILESCc1cn(-c2ccc(-c3ccc(O[C@@H]4[C@H]5CC[C@](C)(NC5)[C@H]4F)nn3)c(O)c2)cn1
InChIInChI=1S/C22H24FN5O2/c1-13-11-28(12-24-13)15-3-4-16(18(29)9-15)17-5-6-19(27-26-17)30-20-14-7-8-22(2,21(20)23)25-10-14/h3-6,9,11-12,14,20-21,25,29H,7-8,10H2,1-2H3/t14-,20+,21-,22-/m0/s1
InChIKeyDIUBGTBPVGNXHZ-AMAIZTLDSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[[(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-[[(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,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-[[(1S,5S,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369685
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-[[(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
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
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,5R)-2-fluoro-1,5,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167369659
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-[[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn(-c2ccc(-c3ccc(O[C@@H]4[C@H]5CC[C@](C)(NC5)[C@H]4F)nn3)c(O)c2)cn1.
What is the InChIKey of 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?
The InChIKey is DIUBGTBPVGNXHZ-AMAIZTLDSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-13-11-28(12-24-13)15-3-4-16(18(29)9-15)17-5-6-19(27-26-17)30-20-14-7-8-22(2,21(20)23)25-10-14/h3-6,9,11-12,14,20-21,25,29H,7-8,10H2,1-2H3/t14-,20+,21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 409.47 g/mol, XLogP of 3.20, 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,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(4-methylimidazol-1-yl)phenol is sourced from PubChem (CID 175847721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).