2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol

C21H23FN6O — CID 175847729

IUPAC2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
SMILESCN(c1ccc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1[C@H]2CN[C@](C)(C2)[C@@H]1F
InChIInChI=1S/C21H23FN6O/c1-21-10-13(11-24-21)19(20(21)22)27(2)18-6-5-16(25-26-18)15-4-3-14(9-17(15)29)28-8-7-23-12-28/h3-9,12-13,19-20,24,29H,10-11H2,1-2H3/t13-,19-,20-,21-/m1/s1
InChIKeyFWSDFWGFFICKKT-PJBPFLDMSA-N
MW394.45 g/mol
LogP2.56
Rot. Bonds4

About 2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol

2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol (PubChem CID 175847729) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
PubChem CID175847729
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
SMILESCN(c1ccc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1[C@H]2CN[C@](C)(C2)[C@@H]1F
InChIInChI=1S/C21H23FN6O/c1-21-10-13(11-24-21)19(20(21)22)27(2)18-6-5-16(25-26-18)15-4-3-14(9-17(15)29)28-8-7-23-12-28/h3-9,12-13,19-20,24,29H,10-11H2,1-2H3/t13-,19-,20-,21-/m1/s1
InChIKeyFWSDFWGFFICKKT-PJBPFLDMSA-N
XLogP2.56
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol with MolForge

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Related Compounds

2-[6-[[(1S,5S,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369685
2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370208
2-[6-[[(1R,4R,5S,6R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369495
2-[6-[[(1R,4R,5S,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 175847679
2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 155025616
CID 174035758
CID 174035758
2-[6-[[(1S,5S,6S)-6-fluoro-1-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369976
2-[6-[[(1S,4S,5S,6S)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369295
2-[6-[[(1S,2S,3R,5S,6R)-2-fluoro-6-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 162772451
2-[6-[[(1S,4S,5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369310
2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369846
2-[6-[[(5S,6R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369654

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol (CID 175847729) is 2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol is CN(c1ccc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1[C@H]2CN[C@](C)(C2)[C@@H]1F.
What is the InChIKey of 2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The InChIKey is FWSDFWGFFICKKT-PJBPFLDMSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-21-10-13(11-24-21)19(20(21)22)27(2)18-6-5-16(25-26-18)15-4-3-14(9-17(15)29)28-8-7-23-12-28/h3-9,12-13,19-20,24,29H,10-11H2,1-2H3/t13-,19-,20-,21-/m1/s1.
What are the key properties of 2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol?
2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol has a molecular weight of 394.45 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 175847729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).