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

C20H20FN5O2 — CID 162372700

IUPAC2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol
SMILESOc1cc(-n2cccn2)ccc1-c1ccc(O[C@H]2C[C@@H]3CC[C@@H](N3)[C@H]2F)nn1
InChIInChI=1S/C20H20FN5O2/c21-20-16-5-2-12(23-16)10-18(20)28-19-7-6-15(24-25-19)14-4-3-13(11-17(14)27)26-9-1-8-22-26/h1,3-4,6-9,11-12,16,18,20,23,27H,2,5,10H2/t12-,16+,18-,20+/m0/s1
InChIKeyLGHFJAFKPCMUJU-GPZWCRHOSA-N
MW381.41 g/mol
LogP2.64
Rot. Bonds4

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

2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol (PubChem CID 162372700) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-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-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol
PubChem CID162372700
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol
SMILESOc1cc(-n2cccn2)ccc1-c1ccc(O[C@H]2C[C@@H]3CC[C@@H](N3)[C@H]2F)nn1
InChIInChI=1S/C20H20FN5O2/c21-20-16-5-2-12(23-16)10-18(20)28-19-7-6-15(24-25-19)14-4-3-13(11-17(14)27)26-9-1-8-22-26/h1,3-4,6-9,11-12,16,18,20,23,27H,2,5,10H2/t12-,16+,18-,20+/m0/s1
InChIKeyLGHFJAFKPCMUJU-GPZWCRHOSA-N
XLogP2.64
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(1R,2R,3S,5S)-2-fluoro-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-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-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol (CID 162372700) is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-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-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-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol is Oc1cc(-n2cccn2)ccc1-c1ccc(O[C@H]2C[C@@H]3CC[C@@H](N3)[C@H]2F)nn1.
What is the InChIKey of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The InChIKey is LGHFJAFKPCMUJU-GPZWCRHOSA-N. The full InChI is InChI=1S/C20H20FN5O2/c21-20-16-5-2-12(23-16)10-18(20)28-19-7-6-15(24-25-19)14-4-3-13(11-17(14)27)26-9-1-8-22-26/h1,3-4,6-9,11-12,16,18,20,23,27H,2,5,10H2/t12-,16+,18-,20+/m0/s1.
What are the key properties of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol has a molecular weight of 381.41 g/mol, XLogP of 2.64, 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-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol is sourced from PubChem (CID 162372700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).