2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol

C22H25FN6O2 — CID 167369487

IUPAC2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol
SMILESCc1cnn(-c2ccc(-c3ccc(O[C@@H]4CC5CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)n1
InChIInChI=1S/C22H25FN6O2/c1-13-12-24-29(28-13)15-5-6-16(18(30)11-15)17-7-8-20(27-26-17)31-19-10-14-4-3-9-22(2,25-14)21(19)23/h5-8,11-12,14,19,21,25,30H,3-4,9-10H2,1-2H3/t14?,19-,21-,22+/m1/s1
InChIKeyMGSUPKMHBFBEFM-IYTDCHGBSA-N
MW424.48 g/mol
LogP3.13
Rot. Bonds4

About 2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol

2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol (PubChem CID 167369487) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol
PubChem CID167369487
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol
SMILESCc1cnn(-c2ccc(-c3ccc(O[C@@H]4CC5CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)n1
InChIInChI=1S/C22H25FN6O2/c1-13-12-24-29(28-13)15-5-6-16(18(30)11-15)17-7-8-20(27-26-17)31-19-10-14-4-3-9-22(2,25-14)21(19)23/h5-8,11-12,14,19,21,25,30H,3-4,9-10H2,1-2H3/t14?,19-,21-,22+/m1/s1
InChIKeyMGSUPKMHBFBEFM-IYTDCHGBSA-N
XLogP3.13
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol with MolForge

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Related Compounds

2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167360686
2-[6-[[(1R,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 175847623
2-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167369659
2-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167369292
2-[6-[[(1R,3R,4R)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-2-yl)phenol
CID 167369736
2-[3-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777955
2-[6-[(2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167360710
2-[6-[(2,6-difluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167360602
5-(3-methylpyrazol-1-yl)-2-[6-[(2,6,6-trifluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]phenol
CID 167360499
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-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methylpyrazin-2-yl)phenol
CID 162372853
2-[6-[[(1S,4S,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(4-methylimidazol-1-yl)phenol
CID 175847721

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol?
The IUPAC name of 2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol (CID 167369487) is 2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol.
What is the SMILES notation for 2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol?
The canonical SMILES for 2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol is Cc1cnn(-c2ccc(-c3ccc(O[C@@H]4CC5CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)n1.
What is the InChIKey of 2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol?
The InChIKey is MGSUPKMHBFBEFM-IYTDCHGBSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-13-12-24-29(28-13)15-5-6-16(18(30)11-15)17-7-8-20(27-26-17)31-19-10-14-4-3-9-22(2,25-14)21(19)23/h5-8,11-12,14,19,21,25,30H,3-4,9-10H2,1-2H3/t14?,19-,21-,22+/m1/s1.
What are the key properties of 2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol?
2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol has a molecular weight of 424.48 g/mol, XLogP of 3.13, 4 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)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol is sourced from PubChem (CID 167369487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).