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

C21H23FN6O — CID 167369310

IUPAC2-[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
SMILESCN1C[C@@H]2C[C@H]1[C@H](F)[C@H]2N(C)c1ccc(-c2ccc(-n3ccnc3)cc2O)nn1
InChIInChI=1S/C21H23FN6O/c1-26-11-13-9-17(26)20(22)21(13)27(2)19-6-5-16(24-25-19)15-4-3-14(10-18(15)29)28-8-7-23-12-28/h3-8,10,12-13,17,20-21,29H,9,11H2,1-2H3/t13-,17-,20-,21-/m0/s1
InChIKeyMPIKOJAHHMBJTF-AACQNTANSA-N
MW394.45 g/mol
LogP2.51
Rot. Bonds4

About 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

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 (PubChem CID 167369310) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167369310
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name2-[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
SMILESCN1C[C@@H]2C[C@H]1[C@H](F)[C@H]2N(C)c1ccc(-c2ccc(-n3ccnc3)cc2O)nn1
InChIInChI=1S/C21H23FN6O/c1-26-11-13-9-17(26)20(22)21(13)27(2)19-6-5-16(24-25-19)15-4-3-14(10-18(15)29)28-8-7-23-12-28/h3-8,10,12-13,17,20-21,29H,9,11H2,1-2H3/t13-,17-,20-,21-/m0/s1
InChIKeyMPIKOJAHHMBJTF-AACQNTANSA-N
XLogP2.51
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369710
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,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
[(5R,6S)-6-fluoro-5-[[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid
CID 167369451
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
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-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369964
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-[5-[[(5R,6R)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol
CID 167368721

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C[C@@H]2C[C@H]1[C@H](F)[C@H]2N(C)c1ccc(-c2ccc(-n3ccnc3)cc2O)nn1.
What is the InChIKey of 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?
The InChIKey is MPIKOJAHHMBJTF-AACQNTANSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-26-11-13-9-17(26)20(22)21(13)27(2)19-6-5-16(24-25-19)15-4-3-14(10-18(15)29)28-8-7-23-12-28/h3-8,10,12-13,17,20-21,29H,9,11H2,1-2H3/t13-,17-,20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 394.45 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167369310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).