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

C23H28FN7O — CID 166586378

IUPAC2-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol
SMILESCN(c1ccc(-c2ccc(-n3cnnc3)cc2O)nn1)[C@H]1C[C@]2(C)CC[C@](C)([C@H]1F)N2C
InChIInChI=1S/C23H28FN7O/c1-22-9-10-23(2,30(22)4)21(24)18(12-22)29(3)20-8-7-17(27-28-20)16-6-5-15(11-19(16)32)31-13-25-26-14-31/h5-8,11,13-14,18,21,32H,9-10,12H2,1-4H3/t18-,21-,22-,23+/m0/s1
InChIKeyDAIIMCYBQFPCLY-FDTGPBLFSA-N
MW437.52 g/mol
LogP3.22
Rot. Bonds4

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

2-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol (PubChem CID 166586378) has the molecular formula C23H28FN7O and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol
PubChem CID166586378
Molecular FormulaC23H28FN7O
Molecular Weight437.52 g/mol
Exact Mass437.23
IUPAC Name2-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol
SMILESCN(c1ccc(-c2ccc(-n3cnnc3)cc2O)nn1)[C@H]1C[C@]2(C)CC[C@](C)([C@H]1F)N2C
InChIInChI=1S/C23H28FN7O/c1-22-9-10-23(2,30(22)4)21(24)18(12-22)29(3)20-8-7-17(27-28-20)16-6-5-15(11-19(16)32)31-13-25-26-14-31/h5-8,11,13-14,18,21,32H,9-10,12H2,1-4H3/t18-,21-,22-,23+/m0/s1
InChIKeyDAIIMCYBQFPCLY-FDTGPBLFSA-N
XLogP3.22
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[6-[[(1R,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol
CID 166586731
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-[[(1S,2S,3R,5S,6R)-2-fluoro-6-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 162772451
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-[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,6R)-6-ethyl-2-fluoro-3,6-dimethylcycloheptyl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 174035755
2-[6-[[(1R,4R,5R,6S)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol
CID 167369848
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-[[(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-[[(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-[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
1-[4-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]imidazole-4-carbonitrile
CID 166586526

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol?
The IUPAC name of 2-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol (CID 166586378) is 2-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol is CN(c1ccc(-c2ccc(-n3cnnc3)cc2O)nn1)[C@H]1C[C@]2(C)CC[C@](C)([C@H]1F)N2C.
What is the InChIKey of 2-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol?
The InChIKey is DAIIMCYBQFPCLY-FDTGPBLFSA-N. The full InChI is InChI=1S/C23H28FN7O/c1-22-9-10-23(2,30(22)4)21(24)18(12-22)29(3)20-8-7-17(27-28-20)16-6-5-15(11-19(16)32)31-13-25-26-14-31/h5-8,11,13-14,18,21,32H,9-10,12H2,1-4H3/t18-,21-,22-,23+/m0/s1.
What are the key properties of 2-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol?
2-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol has a molecular weight of 437.52 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol is sourced from PubChem (CID 166586378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).