2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol

C22H24F2N6O — CID 166586295

IUPAC2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
SMILESCN(c1ccc(-c2ccc(-n3cc(F)cn3)cc2O)nn1)[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2C
InChIInChI=1S/C22H24F2N6O/c1-28-14-4-7-18(28)22(24)19(9-14)29(2)21-8-6-17(26-27-21)16-5-3-15(10-20(16)31)30-12-13(23)11-25-30/h3,5-6,8,10-12,14,18-19,22,31H,4,7,9H2,1-2H3/t14-,18+,19-,22+/m0/s1
InChIKeyOFCICZUZOIIKFG-GJLBYMJHSA-N
MW426.47 g/mol
LogP3.18
Rot. Bonds4

About 2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol

2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol (PubChem CID 166586295) has the molecular formula C22H24F2N6O and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
PubChem CID166586295
Molecular FormulaC22H24F2N6O
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
SMILESCN(c1ccc(-c2ccc(-n3cc(F)cn3)cc2O)nn1)[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2C
InChIInChI=1S/C22H24F2N6O/c1-28-14-4-7-18(28)22(24)19(9-14)29(2)21-8-6-17(26-27-21)16-5-3-15(10-20(16)31)30-12-13(23)11-25-30/h3,5-6,8,10-12,14,18-19,22,31H,4,7,9H2,1-2H3/t14-,18+,19-,22+/m0/s1
InChIKeyOFCICZUZOIIKFG-GJLBYMJHSA-N
XLogP3.18
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol with MolForge

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Related Compounds

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
2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 166586708
2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 167369612
2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide
CID 166586475
2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-2-yl)phenol
CID 166586308
7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 166586327
tert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676776
2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-2-yl)phenol
CID 154676909
2-[6-[[(1R,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 166580299
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
(1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 155046996
2-[3-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 162777857

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol?
The IUPAC name of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol (CID 166586295) is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol.
What is the SMILES notation for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol?
The canonical SMILES for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol is CN(c1ccc(-c2ccc(-n3cc(F)cn3)cc2O)nn1)[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2C.
What is the InChIKey of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol?
The InChIKey is OFCICZUZOIIKFG-GJLBYMJHSA-N. The full InChI is InChI=1S/C22H24F2N6O/c1-28-14-4-7-18(28)22(24)19(9-14)29(2)21-8-6-17(26-27-21)16-5-3-15(10-20(16)31)30-12-13(23)11-25-30/h3,5-6,8,10-12,14,18-19,22,31H,4,7,9H2,1-2H3/t14-,18+,19-,22+/m0/s1.
What are the key properties of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol?
2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol has a molecular weight of 426.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol is sourced from PubChem (CID 166586295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).