2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol

C23H26F2N6O — CID 137464840

IUPAC2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol
SMILESCN(c1ccc(-c2ccc(-c3cnn(C(F)F)c3)cc2O)nn1)C1C[C@H]2CCC[C@@H](C1)N2
InChIInChI=1S/C23H26F2N6O/c1-30(18-10-16-3-2-4-17(11-18)27-16)22-8-7-20(28-29-22)19-6-5-14(9-21(19)32)15-12-26-31(13-15)23(24)25/h5-9,12-13,16-18,23,27,32H,2-4,10-11H2,1H3/t16-,17+,18?
InChIKeyGEURYNLPKOIFSY-JWTNVVGKSA-N
MW440.50 g/mol
LogP4.22
Rot. Bonds5

About 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol

2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol (PubChem CID 137464840) has the molecular formula C23H26F2N6O and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol.

Molecular Properties

Compound Name2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol
PubChem CID137464840
Molecular FormulaC23H26F2N6O
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol
SMILESCN(c1ccc(-c2ccc(-c3cnn(C(F)F)c3)cc2O)nn1)C1C[C@H]2CCC[C@@H](C1)N2
InChIInChI=1S/C23H26F2N6O/c1-30(18-10-16-3-2-4-17(11-18)27-16)22-8-7-20(28-29-22)19-6-5-14(9-21(19)32)15-12-26-31(13-15)23(24)25/h5-9,12-13,16-18,23,27,32H,2-4,10-11H2,1H3/t16-,17+,18?
InChIKeyGEURYNLPKOIFSY-JWTNVVGKSA-N
XLogP4.22
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methylpyrimidin-5-yl)phenol
CID 154983334
2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol
CID 154983358
5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 154983385
2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154987934
2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol
CID 137464784
2-[6-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154598788
2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(2-methylimidazol-1-yl)phenol
CID 154598973
2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol
CID 154983316
2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-[(E)-2-(N,S-dimethylsulfonimidoyl)ethenyl]phenol
CID 162466845
5-[4-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]pyrazine-2-carbonitrile
CID 166586699
2-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 166586492
2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 166586446

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol?
The IUPAC name of 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol (CID 137464840) is 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol.
What is the SMILES notation for 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol?
The canonical SMILES for 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol is CN(c1ccc(-c2ccc(-c3cnn(C(F)F)c3)cc2O)nn1)C1C[C@H]2CCC[C@@H](C1)N2.
What is the InChIKey of 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol?
The InChIKey is GEURYNLPKOIFSY-JWTNVVGKSA-N. The full InChI is InChI=1S/C23H26F2N6O/c1-30(18-10-16-3-2-4-17(11-18)27-16)22-8-7-20(28-29-22)19-6-5-14(9-21(19)32)15-12-26-31(13-15)23(24)25/h5-9,12-13,16-18,23,27,32H,2-4,10-11H2,1H3/t16-,17+,18?.
What are the key properties of 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol?
2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol has a molecular weight of 440.50 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol is sourced from PubChem (CID 137464840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).