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

C21H21F2N5O2 — CID 175847623

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

2-[6-[[(1R,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol (PubChem CID 175847623) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
• PubChem CID: 175847623
• Molecular Formula: C21H21F2N5O2
• Molecular Weight: 413.43 g/mol
• Exact Mass: 413.17
• IUPAC Name: 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
• SMILES: C[C@@]12CC[C@@H](C[C@H](Oc3ccc(-c4ccc(-n5cc(F)cn5)cc4O)nn3)[C@@H]1F)N2
• InChI: InChI=1S/C21H21F2N5O2/c1-21-7-6-13(25-21)8-18(20(21)23)30-19-5-4-16(26-27-19)15-3-2-14(9-17(15)29)28-11-12(22)10-24-28/h2-5,9-11,13,18,20,25,29H,6-8H2,1H3/t13-,18-,20-,21+/m0/s1
• InChIKey: JTXXSBBSWYNOIK-AUXSQSTDSA-N
• XLogP: 3.17
• TPSA: 85.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.43
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol (CID 175847623) is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol.

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

The canonical SMILES for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol is C[C@@]12CC[C@@H](C[C@H](Oc3ccc(-c4ccc(-n5cc(F)cn5)cc4O)nn3)[C@@H]1F)N2.

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

The InChIKey is JTXXSBBSWYNOIK-AUXSQSTDSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-21-7-6-13(25-21)8-18(20(21)23)30-19-5-4-16(26-27-19)15-3-2-14(9-17(15)29)28-11-12(22)10-24-28/h2-5,9-11,13,18,20,25,29H,6-8H2,1H3/t13-,18-,20-,21+/m0/s1.

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

2-[6-[[(1R,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol has a molecular weight of 413.43 g/mol, XLogP of 3.17, 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-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol is sourced from PubChem (CID 175847623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).