2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol

C21H20F2N6O — CID 166586708

About 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol

2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol (PubChem CID 166586708) has the molecular formula C21H20F2N6O and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
• PubChem CID: 166586708
• Molecular Formula: C21H20F2N6O
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.17
• IUPAC Name: 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
• SMILES: CN(c1ccc(-c2ccc(-n3cc(F)cn3)cc2O)nn1)[C@H]1CC2C=CC(N2)[C@H]1F
• InChI: InChI=1S/C21H20F2N6O/c1-28(18-8-13-2-5-17(25-13)21(18)23)20-7-6-16(26-27-20)15-4-3-14(9-19(15)30)29-11-12(22)10-24-29/h2-7,9-11,13,17-18,21,25,30H,8H2,1H3/t13?,17?,18-,21+/m0/s1
• InChIKey: LVHMRGVLJCTMSW-DMKSYAMXSA-N
• XLogP: 2.62
• TPSA: 79.10 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	410.43
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol (CID 166586708) is 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol.

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

The canonical SMILES for 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol is CN(c1ccc(-c2ccc(-n3cc(F)cn3)cc2O)nn1)[C@H]1CC2C=CC(N2)[C@H]1F.

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

The InChIKey is LVHMRGVLJCTMSW-DMKSYAMXSA-N. The full InChI is InChI=1S/C21H20F2N6O/c1-28(18-8-13-2-5-17(25-13)21(18)23)20-7-6-16(26-27-20)15-4-3-14(9-19(15)30)29-11-12(22)10-24-29/h2-7,9-11,13,17-18,21,25,30H,8H2,1H3/t13?,17?,18-,21+/m0/s1.

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

2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol has a molecular weight of 410.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol is sourced from PubChem (CID 166586708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).