2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol

C23H25FN6O — CID 167368631

About 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol

2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol (PubChem CID 167368631) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol.

Molecular Properties

• Compound Name: 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol
• PubChem CID: 167368631
• Molecular Formula: C23H25FN6O
• Molecular Weight: 420.49 g/mol
• Exact Mass: 420.21
• IUPAC Name: 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol
• SMILES: Cc1ccc(-c2ccc(-c3cnc(N(C)[C@H]4CC5CCC(N5)[C@H]4F)cn3)c(O)c2)nn1
• InChI: InChI=1S/C23H25FN6O/c1-13-3-7-17(29-28-13)14-4-6-16(21(31)9-14)19-11-26-22(12-25-19)30(2)20-10-15-5-8-18(27-15)23(20)24/h3-4,6-7,9,11-12,15,18,20,23,27,31H,5,8,10H2,1-2H3/t15?,18?,20-,23+/m0/s1
• InChIKey: LNVZBZHZTLVFIS-RRKFKZJLSA-N
• XLogP: 3.28
• TPSA: 87.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.49
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol?

The IUPAC name of 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol (CID 167368631) is 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol.

What is the SMILES notation for 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol?

The canonical SMILES for 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol is Cc1ccc(-c2ccc(-c3cnc(N(C)[C@H]4CC5CCC(N5)[C@H]4F)cn3)c(O)c2)nn1.

What is the InChIKey of 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol?

The InChIKey is LNVZBZHZTLVFIS-RRKFKZJLSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-13-3-7-17(29-28-13)14-4-6-16(21(31)9-14)19-11-26-22(12-25-19)30(2)20-10-15-5-8-18(27-15)23(20)24/h3-4,6-7,9,11-12,15,18,20,23,27,31H,5,8,10H2,1-2H3/t15?,18?,20-,23+/m0/s1.

What are the key properties of 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol?

2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol has a molecular weight of 420.49 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol is sourced from PubChem (CID 167368631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).