2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyridin-2-ylphenol

C24H26FN5O — CID 166586463

IUPAC2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyridin-2-ylphenol
SMILESCN(c1ccc(-c2ccc(-c3ccccn3)cc2O)nn1)[C@@H]1C[C@@H]2CCC[C@@H](N2)[C@@H]1F
InChIInChI=1S/C24H26FN5O/c1-30(21-14-16-5-4-7-20(27-16)24(21)25)23-11-10-19(28-29-23)17-9-8-15(13-22(17)31)18-6-2-3-12-26-18/h2-3,6,8-13,16,20-21,24,27,31H,4-5,7,14H2,1H3/t16-,20+,21+,24-/m0/s1
InChIKeyDHTXVOMIKCBTFR-GGWAELBDSA-N
MW419.50 g/mol
LogP3.97
Rot. Bonds4

About 2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyridin-2-ylphenol

2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyridin-2-ylphenol (PubChem CID 166586463) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyridin-2-ylphenol.

Molecular Properties

Compound Name2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyridin-2-ylphenol
PubChem CID166586463
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC Name2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyridin-2-ylphenol
SMILESCN(c1ccc(-c2ccc(-c3ccccn3)cc2O)nn1)[C@@H]1C[C@@H]2CCC[C@@H](N2)[C@@H]1F
InChIInChI=1S/C24H26FN5O/c1-30(21-14-16-5-4-7-20(27-16)24(21)25)23-11-10-19(28-29-23)17-9-8-15(13-22(17)31)18-6-2-3-12-26-18/h2-3,6,8-13,16,20-21,24,27,31H,4-5,7,14H2,1H3/t16-,20+,21+,24-/m0/s1
InChIKeyDHTXVOMIKCBTFR-GGWAELBDSA-N
XLogP3.97
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyridin-2-ylphenol with MolForge

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Related Compounds

2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162643488
2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162649981
4-[4-[5-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 162661879
2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162644974
7-(6-(Methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)pyridazin-3-yl)isoquinolin-6-ol
CID 136607554
2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol
CID 137464784
4-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
CID 154598823
4-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-(fluoromethyl)pyridin-2-one
CID 154598827
US11208399, Example 46
CID 155284711
US11208399, Example 28
CID 155284545
US11208399, Example 34
CID 155284866
2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
CID 166518667

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyridin-2-ylphenol?
The IUPAC name of 2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyridin-2-ylphenol (CID 166586463) is 2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyridin-2-ylphenol.
What is the SMILES notation for 2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyridin-2-ylphenol?
The canonical SMILES for 2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyridin-2-ylphenol is CN(c1ccc(-c2ccc(-c3ccccn3)cc2O)nn1)[C@@H]1C[C@@H]2CCC[C@@H](N2)[C@@H]1F.
What is the InChIKey of 2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyridin-2-ylphenol?
The InChIKey is DHTXVOMIKCBTFR-GGWAELBDSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-30(21-14-16-5-4-7-20(27-16)24(21)25)23-11-10-19(28-29-23)17-9-8-15(13-22(17)31)18-6-2-3-12-26-18/h2-3,6,8-13,16,20-21,24,27,31H,4-5,7,14H2,1H3/t16-,20+,21+,24-/m0/s1.
What are the key properties of 2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyridin-2-ylphenol?
2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyridin-2-ylphenol has a molecular weight of 419.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyridin-2-ylphenol is sourced from PubChem (CID 166586463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).