2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol

C22H24FN5O2 — CID 162372908

IUPAC2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol
SMILESC[C@@]12CC[C@@](C)(N1)[C@@H](F)[C@@H](Oc1ccc(-c3ccc(-n4cccn4)cc3O)nn1)C2
InChIInChI=1S/C22H24FN5O2/c1-21-8-9-22(2,27-21)20(23)18(13-21)30-19-7-6-16(25-26-19)15-5-4-14(12-17(15)29)28-11-3-10-24-28/h3-7,10-12,18,20,27,29H,8-9,13H2,1-2H3/t18-,20-,21-,22+/m0/s1
InChIKeyAURZSSRIDIEPIC-JKLQHZFJSA-N
MW409.47 g/mol
LogP3.42
Rot. Bonds4

About 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol

2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol (PubChem CID 162372908) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol
PubChem CID162372908
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol
SMILESC[C@@]12CC[C@@](C)(N1)[C@@H](F)[C@@H](Oc1ccc(-c3ccc(-n4cccn4)cc3O)nn1)C2
InChIInChI=1S/C22H24FN5O2/c1-21-8-9-22(2,27-21)20(23)18(13-21)30-19-7-6-16(25-26-19)15-5-4-14(12-17(15)29)28-11-3-10-24-28/h3-7,10-12,18,20,27,29H,8-9,13H2,1-2H3/t18-,20-,21-,22+/m0/s1
InChIKeyAURZSSRIDIEPIC-JKLQHZFJSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The IUPAC name of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol (CID 162372908) is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol.
What is the SMILES notation for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The canonical SMILES for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol is C[C@@]12CC[C@@](C)(N1)[C@@H](F)[C@@H](Oc1ccc(-c3ccc(-n4cccn4)cc3O)nn1)C2.
What is the InChIKey of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The InChIKey is AURZSSRIDIEPIC-JKLQHZFJSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-21-8-9-22(2,27-21)20(23)18(13-21)30-19-7-6-16(25-26-19)15-5-4-14(12-17(15)29)28-11-3-10-24-28/h3-7,10-12,18,20,27,29H,8-9,13H2,1-2H3/t18-,20-,21-,22+/m0/s1.
What are the key properties of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol has a molecular weight of 409.47 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol is sourced from PubChem (CID 162372908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).