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

C23H25FN6O — CID 166586785

IUPAC2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyrazin-2-ylphenol
SMILESCN(c1ccc(-c2ccc(-c3cnccn3)cc2O)nn1)[C@@H]1C[C@@H]2CCC[C@@H](N2)[C@@H]1F
InChIInChI=1S/C23H25FN6O/c1-30(20-12-15-3-2-4-18(27-15)23(20)24)22-8-7-17(28-29-22)16-6-5-14(11-21(16)31)19-13-25-9-10-26-19/h5-11,13,15,18,20,23,27,31H,2-4,12H2,1H3/t15-,18+,20+,23-/m0/s1
InChIKeySQZZXWOFHZYDHO-RZBWMALZSA-N
MW420.49 g/mol
LogP3.36
Rot. Bonds4

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

2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyrazin-2-ylphenol (PubChem CID 166586785) has the molecular formula C23H25FN6O and a molecular weight of 420.49 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-pyrazin-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-pyrazin-2-ylphenol
PubChem CID166586785
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyrazin-2-ylphenol
SMILESCN(c1ccc(-c2ccc(-c3cnccn3)cc2O)nn1)[C@@H]1C[C@@H]2CCC[C@@H](N2)[C@@H]1F
InChIInChI=1S/C23H25FN6O/c1-30(20-12-15-3-2-4-18(27-15)23(20)24)22-8-7-17(28-29-22)16-6-5-14(11-21(16)31)19-13-25-9-10-26-19/h5-11,13,15,18,20,23,27,31H,2-4,12H2,1H3/t15-,18+,20+,23-/m0/s1
InChIKeySQZZXWOFHZYDHO-RZBWMALZSA-N
XLogP3.36
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 166586492
2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 166586446
5-[4-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]pyrazine-2-carbonitrile
CID 166586699
2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-2-yl)phenol
CID 154676909
2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 166586467
2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-2-yl)phenol
CID 166586308
2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 167368631
6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one
CID 166579904
6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol
CID 166586609
2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-5-yl)phenol
CID 154676883
6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol
CID 154677080
6-[3-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 162777782

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-pyrazin-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-pyrazin-2-ylphenol (CID 166586785) is 2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyrazin-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-pyrazin-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-pyrazin-2-ylphenol is CN(c1ccc(-c2ccc(-c3cnccn3)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-pyrazin-2-ylphenol?
The InChIKey is SQZZXWOFHZYDHO-RZBWMALZSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-30(20-12-15-3-2-4-18(27-15)23(20)24)22-8-7-17(28-29-22)16-6-5-14(11-21(16)31)19-13-25-9-10-26-19/h5-11,13,15,18,20,23,27,31H,2-4,12H2,1H3/t15-,18+,20+,23-/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-pyrazin-2-ylphenol?
2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyrazin-2-ylphenol has a molecular weight of 420.49 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-pyrazin-2-ylphenol is sourced from PubChem (CID 166586785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).