4-fluoro-2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

C21H21F2N5O2 — CID 162651495

About 4-fluoro-2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

4-fluoro-2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 162651495) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 4-fluoro-2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

• Compound Name: 4-fluoro-2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
• PubChem CID: 162651495
• Molecular Formula: C21H21F2N5O2
• Molecular Weight: 413.43 g/mol
• Exact Mass: 413.17
• IUPAC Name: 4-fluoro-2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
• SMILES: Oc1cc(-c2cn[nH]c2)c(F)cc1-c1ccc(O[C@H]2C[C@H]3CCC[C@H](N3)[C@H]2F)nn1
• InChI: InChI=1S/C21H21F2N5O2/c22-15-7-14(18(29)8-13(15)11-9-24-25-10-11)16-4-5-20(28-27-16)30-19-6-12-2-1-3-17(26-12)21(19)23/h4-5,7-10,12,17,19,21,26,29H,1-3,6H2,(H,24,25)/t12-,17+,19+,21-/m1/s1
• InChIKey: RTYMCQJSXSORDA-KUQBFDTQSA-N
• XLogP: 3.38
• TPSA: 95.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.43
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?

The IUPAC name of 4-fluoro-2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (CID 162651495) is 4-fluoro-2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

What is the SMILES notation for 4-fluoro-2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?

The canonical SMILES for 4-fluoro-2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is Oc1cc(-c2cn[nH]c2)c(F)cc1-c1ccc(O[C@H]2C[C@H]3CCC[C@H](N3)[C@H]2F)nn1.

What is the InChIKey of 4-fluoro-2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?

The InChIKey is RTYMCQJSXSORDA-KUQBFDTQSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c22-15-7-14(18(29)8-13(15)11-9-24-25-10-11)16-4-5-20(28-27-16)30-19-6-12-2-1-3-17(26-12)21(19)23/h4-5,7-10,12,17,19,21,26,29H,1-3,6H2,(H,24,25)/t12-,17+,19+,21-/m1/s1.

What are the key properties of 4-fluoro-2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?

4-fluoro-2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 413.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 162651495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).