2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol

C22H25FN6O2 — CID 154676742

IUPAC2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol
SMILESCN(c1ccc(-c2ccc(Oc3nccn3C)cc2O)nn1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C22H25FN6O2/c1-28-10-9-24-22(28)31-14-4-5-15(19(30)12-14)16-7-8-20(27-26-16)29(2)18-11-13-3-6-17(25-13)21(18)23/h4-5,7-10,12-13,17-18,21,25,30H,3,6,11H2,1-2H3/t13-,17+,18-,21+/m1/s1
InChIKeyVRDJIERZEIZBPE-FBRVAALWSA-N
MW424.48 g/mol
LogP3.04
Rot. Bonds5

About 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol

2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol (PubChem CID 154676742) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol.

Molecular Properties

Compound Name2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol
PubChem CID154676742
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol
SMILESCN(c1ccc(-c2ccc(Oc3nccn3C)cc2O)nn1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C22H25FN6O2/c1-28-10-9-24-22(28)31-14-4-5-15(19(30)12-14)16-7-8-20(27-26-16)29(2)18-11-13-3-6-17(25-13)21(18)23/h4-5,7-10,12-13,17-18,21,25,30H,3,6,11H2,1-2H3/t13-,17+,18-,21+/m1/s1
InChIKeyVRDJIERZEIZBPE-FBRVAALWSA-N
XLogP3.04
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol?
The IUPAC name of 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol (CID 154676742) is 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol.
What is the SMILES notation for 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol?
The canonical SMILES for 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol is CN(c1ccc(-c2ccc(Oc3nccn3C)cc2O)nn1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F.
What is the InChIKey of 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol?
The InChIKey is VRDJIERZEIZBPE-FBRVAALWSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-28-10-9-24-22(28)31-14-4-5-15(19(30)12-14)16-7-8-20(27-26-16)29(2)18-11-13-3-6-17(25-13)21(18)23/h4-5,7-10,12-13,17-18,21,25,30H,3,6,11H2,1-2H3/t13-,17+,18-,21+/m1/s1.
What are the key properties of 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol?
2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol has a molecular weight of 424.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol is sourced from PubChem (CID 154676742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).