2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol

C23H24FN5O2 — CID 162372706

IUPAC2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
SMILESCc1ccc(-c2ccc(-c3ccc(O[C@@H]4C[C@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)c2)nn1
InChIInChI=1S/C23H24FN5O2/c1-13-5-8-17(27-26-13)14-6-7-16(20(30)11-14)18-9-10-22(29-28-18)31-21-12-15-3-2-4-19(25-15)23(21)24/h5-11,15,19,21,23,25,30H,2-4,12H2,1H3/t15-,19+,21-,23+/m1/s1
InChIKeyRGFGTFACAMGTMV-FDRNHLPGSA-N
MW421.48 g/mol
LogP3.61
Rot. Bonds4

About 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol

2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol (PubChem CID 162372706) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
PubChem CID162372706
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
SMILESCc1ccc(-c2ccc(-c3ccc(O[C@@H]4C[C@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)c2)nn1
InChIInChI=1S/C23H24FN5O2/c1-13-5-8-17(27-26-13)14-6-7-16(20(30)11-14)18-9-10-22(29-28-18)31-21-12-15-3-2-4-19(25-15)23(21)24/h5-11,15,19,21,23,25,30H,2-4,12H2,1H3/t15-,19+,21-,23+/m1/s1
InChIKeyRGFGTFACAMGTMV-FDRNHLPGSA-N
XLogP3.61
TPSA93.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol?
The IUPAC name of 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol (CID 162372706) is 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol.
What is the SMILES notation for 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol?
The canonical SMILES for 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol is Cc1ccc(-c2ccc(-c3ccc(O[C@@H]4C[C@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)c2)nn1.
What is the InChIKey of 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol?
The InChIKey is RGFGTFACAMGTMV-FDRNHLPGSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-13-5-8-17(27-26-13)14-6-7-16(20(30)11-14)18-9-10-22(29-28-18)31-21-12-15-3-2-4-19(25-15)23(21)24/h5-11,15,19,21,23,25,30H,2-4,12H2,1H3/t15-,19+,21-,23+/m1/s1.
What are the key properties of 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol?
2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol has a molecular weight of 421.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol is sourced from PubChem (CID 162372706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).