2-[6-[[(1S,4S,5R,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol

C20H20FN5O2 — CID 175847605

About 2-[6-[[(1S,4S,5R,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol

2-[6-[[(1S,4S,5R,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol (PubChem CID 175847605) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[6-[[(1S,4S,5R,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol.

Molecular Properties

• Compound Name: 2-[6-[[(1S,4S,5R,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
• PubChem CID: 175847605
• Molecular Formula: C20H20FN5O2
• Molecular Weight: 381.41 g/mol
• Exact Mass: 381.16
• IUPAC Name: 2-[6-[[(1S,4S,5R,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
• SMILES: Oc1cc(-n2ccnc2)ccc1-c1ccc(O[C@@H]2[C@H]3CC[C@H](NC3)[C@@H]2F)nn1
• InChI: InChI=1S/C20H20FN5O2/c21-19-16-4-1-12(10-23-16)20(19)28-18-6-5-15(24-25-18)14-3-2-13(9-17(14)27)26-8-7-22-11-26/h2-3,5-9,11-12,16,19-20,23,27H,1,4,10H2/t12-,16-,19-,20+/m0/s1
• InChIKey: KHYIKKILSBVTBG-GOORORONSA-N
• XLogP: 2.50
• TPSA: 85.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.41
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,4S,5R,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol?

The IUPAC name of 2-[6-[[(1S,4S,5R,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol (CID 175847605) is 2-[6-[[(1S,4S,5R,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol.

What is the SMILES notation for 2-[6-[[(1S,4S,5R,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol?

The canonical SMILES for 2-[6-[[(1S,4S,5R,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol is Oc1cc(-n2ccnc2)ccc1-c1ccc(O[C@@H]2[C@H]3CC[C@H](NC3)[C@@H]2F)nn1.

What is the InChIKey of 2-[6-[[(1S,4S,5R,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol?

The InChIKey is KHYIKKILSBVTBG-GOORORONSA-N. The full InChI is InChI=1S/C20H20FN5O2/c21-19-16-4-1-12(10-23-16)20(19)28-18-6-5-15(24-25-18)14-3-2-13(9-17(14)27)26-8-7-22-11-26/h2-3,5-9,11-12,16,19-20,23,27H,1,4,10H2/t12-,16-,19-,20+/m0/s1.

What are the key properties of 2-[6-[[(1S,4S,5R,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol?

2-[6-[[(1S,4S,5R,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol has a molecular weight of 381.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1S,4S,5R,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 175847605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).