1-[4-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]imidazole-4-carbonitrile

C22H22FN7O — CID 166586526

About 1-[4-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]imidazole-4-carbonitrile

1-[4-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]imidazole-4-carbonitrile (PubChem CID 166586526) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-[4-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]imidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]imidazole-4-carbonitrile
• PubChem CID: 166586526
• Molecular Formula: C22H22FN7O
• Molecular Weight: 419.46 g/mol
• Exact Mass: 419.19
• IUPAC Name: 1-[4-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]imidazole-4-carbonitrile
• SMILES: CN(c1ccc(-c2ccc(-n3cnc(C#N)c3)cc2O)nn1)[C@@H]1CC2CCC(N2)[C@@H]1F
• InChI: InChI=1S/C22H22FN7O/c1-29(19-8-13-2-5-18(26-13)22(19)23)21-7-6-17(27-28-21)16-4-3-15(9-20(16)31)30-11-14(10-24)25-12-30/h3-4,6-7,9,11-13,18-19,22,26,31H,2,5,8H2,1H3/t13?,18?,19-,22+/m1/s1
• InChIKey: NULWNCAQGQKCCY-CMIGRFOJSA-N
• XLogP: 2.57
• TPSA: 102.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.46
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]imidazole-4-carbonitrile?

The IUPAC name of 1-[4-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]imidazole-4-carbonitrile (CID 166586526) is 1-[4-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]imidazole-4-carbonitrile.

What is the SMILES notation for 1-[4-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]imidazole-4-carbonitrile?

The canonical SMILES for 1-[4-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]imidazole-4-carbonitrile is CN(c1ccc(-c2ccc(-n3cnc(C#N)c3)cc2O)nn1)[C@@H]1CC2CCC(N2)[C@@H]1F.

What is the InChIKey of 1-[4-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]imidazole-4-carbonitrile?

The InChIKey is NULWNCAQGQKCCY-CMIGRFOJSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-29(19-8-13-2-5-18(26-13)22(19)23)21-7-6-17(27-28-21)16-4-3-15(9-20(16)31)30-11-14(10-24)25-12-30/h3-4,6-7,9,11-13,18-19,22,26,31H,2,5,8H2,1H3/t13?,18?,19-,22+/m1/s1.

What are the key properties of 1-[4-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]imidazole-4-carbonitrile?

1-[4-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]imidazole-4-carbonitrile has a molecular weight of 419.46 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]imidazole-4-carbonitrile is sourced from PubChem (CID 166586526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).