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

C22H25FN6O — CID 166586338

IUPAC2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
SMILESCN(c1ccc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@H]1C[C@@H]2CC[C@H]([C@@H]1F)N2C
InChIInChI=1S/C22H25FN6O/c1-27-14-4-7-18(27)22(23)19(11-14)28(2)21-8-6-17(25-26-21)16-5-3-15(12-20(16)30)29-10-9-24-13-29/h3,5-6,8-10,12-14,18-19,22,30H,4,7,11H2,1-2H3/t14-,18+,19-,22-/m0/s1
InChIKeyUNOKSTBHQUTZPA-XXULJNORSA-N
MW408.48 g/mol
LogP3.04
Rot. Bonds4

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

2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol (PubChem CID 166586338) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
PubChem CID166586338
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
SMILESCN(c1ccc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@H]1C[C@@H]2CC[C@H]([C@@H]1F)N2C
InChIInChI=1S/C22H25FN6O/c1-27-14-4-7-18(27)22(23)19(11-14)28(2)21-8-6-17(25-26-21)16-5-3-15(12-20(16)30)29-10-9-24-13-29/h3,5-6,8-10,12-14,18-19,22,30H,4,7,11H2,1-2H3/t14-,18+,19-,22-/m0/s1
InChIKeyUNOKSTBHQUTZPA-XXULJNORSA-N
XLogP3.04
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol (CID 166586338) is 2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol is CN(c1ccc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@H]1C[C@@H]2CC[C@H]([C@@H]1F)N2C.
What is the InChIKey of 2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The InChIKey is UNOKSTBHQUTZPA-XXULJNORSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-27-14-4-7-18(27)22(23)19(11-14)28(2)21-8-6-17(25-26-21)16-5-3-15(12-20(16)30)29-10-9-24-13-29/h3,5-6,8-10,12-14,18-19,22,30H,4,7,11H2,1-2H3/t14-,18+,19-,22-/m0/s1.
What are the key properties of 2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol?
2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol has a molecular weight of 408.48 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 166586338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).