2-[6-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

C20H20FN5O2 — CID 167360526

About 2-[6-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

2-[6-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 167360526) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[6-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
• PubChem CID: 167360526
• Molecular Formula: C20H20FN5O2
• Molecular Weight: 381.41 g/mol
• Exact Mass: 381.16
• IUPAC Name: 2-[6-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
• SMILES: Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(O[C@H]2CC3CCC(N3)[C@@H]2F)nn1
• InChI: InChI=1S/C20H20FN5O2/c21-20-16-4-2-13(24-16)8-18(20)28-19-6-5-15(25-26-19)14-3-1-11(7-17(14)27)12-9-22-23-10-12/h1,3,5-7,9-10,13,16,18,20,24,27H,2,4,8H2,(H,22,23)/t13?,16?,18-,20-/m0/s1
• InChIKey: LCAWDCIOURKPOA-RQCQJEBRSA-N
• XLogP: 2.85
• TPSA: 95.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.41
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?

The IUPAC name of 2-[6-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (CID 167360526) is 2-[6-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

What is the SMILES notation for 2-[6-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?

The canonical SMILES for 2-[6-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(O[C@H]2CC3CCC(N3)[C@@H]2F)nn1.

What is the InChIKey of 2-[6-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?

The InChIKey is LCAWDCIOURKPOA-RQCQJEBRSA-N. The full InChI is InChI=1S/C20H20FN5O2/c21-20-16-4-2-13(24-16)8-18(20)28-19-6-5-15(25-26-19)14-3-1-11(7-17(14)27)12-9-22-23-10-12/h1,3,5-7,9-10,13,16,18,20,24,27H,2,4,8H2,(H,22,23)/t13?,16?,18-,20-/m0/s1.

What are the key properties of 2-[6-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?

2-[6-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 381.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 167360526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).