2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol

C21H21F2N5O2 — CID 167369792

IUPAC2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
SMILESC[C@]12C[C@@H](Oc3ccc(-c4ccc(-n5ccnc5)cc4O)nn3)C[C@H](CC1(F)F)N2
InChIInChI=1S/C21H21F2N5O2/c1-20-11-15(8-13(25-20)10-21(20,22)23)30-19-5-4-17(26-27-19)16-3-2-14(9-18(16)29)28-7-6-24-12-28/h2-7,9,12-13,15,25,29H,8,10-11H2,1H3/t13-,15+,20+/m1/s1
InChIKeyVKABDEQKQQZQHC-AFBRZQFHSA-N
MW413.43 g/mol
LogP3.33
Rot. Bonds4

About 2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol

2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol (PubChem CID 167369792) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
PubChem CID167369792
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
SMILESC[C@]12C[C@@H](Oc3ccc(-c4ccc(-n5ccnc5)cc4O)nn3)C[C@H](CC1(F)F)N2
InChIInChI=1S/C21H21F2N5O2/c1-20-11-15(8-13(25-20)10-21(20,22)23)30-19-5-4-17(26-27-19)16-3-2-14(9-18(16)29)28-7-6-24-12-28/h2-7,9,12-13,15,25,29H,8,10-11H2,1H3/t13-,15+,20+/m1/s1
InChIKeyVKABDEQKQQZQHC-AFBRZQFHSA-N
XLogP3.33
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol with MolForge

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Related Compounds

2-[6-[[(1R,3S,5S,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167360510
2-[6-[[(1S,3R,5R)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369597
5-imidazol-1-yl-2-[6-[[(1R,4R,5S)-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]phenol
CID 167370190
2-[6-[[(5S,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369681
2-[6-[[(1R,3S,5S,6R)-1,5-dideuterio-6-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370041
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-[[(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,5R,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 175847676
2-[6-[[(1R,4R,5S,6R)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 175847621
2-[6-[[(1R,3R,4S,5S)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370147
2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370003
2-[6-[[(1S,4S,5R,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 175847605

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol (CID 167369792) is 2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol is C[C@]12C[C@@H](Oc3ccc(-c4ccc(-n5ccnc5)cc4O)nn3)C[C@H](CC1(F)F)N2.
What is the InChIKey of 2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The InChIKey is VKABDEQKQQZQHC-AFBRZQFHSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-20-11-15(8-13(25-20)10-21(20,22)23)30-19-5-4-17(26-27-19)16-3-2-14(9-18(16)29)28-7-6-24-12-28/h2-7,9,12-13,15,25,29H,8,10-11H2,1H3/t13-,15+,20+/m1/s1.
What are the key properties of 2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol?
2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol has a molecular weight of 413.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 167369792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).