2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol

C24H27FN6O — CID 166586446

IUPAC2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
SMILESCc1ccc(-c2ccc(-c3ccc(N(C)[C@H]4CC5CCCC(N5)[C@H]4F)nn3)c(O)c2)nn1
InChIInChI=1S/C24H27FN6O/c1-14-6-9-18(28-27-14)15-7-8-17(22(32)12-15)19-10-11-23(30-29-19)31(2)21-13-16-4-3-5-20(26-16)24(21)25/h6-12,16,20-21,24,26,32H,3-5,13H2,1-2H3/t16?,20?,21-,24+/m0/s1
InChIKeyKQKPJRRDCLPITC-WWUKTEJISA-N
MW434.52 g/mol
LogP3.67
Rot. Bonds4

About 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol

2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol (PubChem CID 166586446) has the molecular formula C24H27FN6O and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
PubChem CID166586446
Molecular FormulaC24H27FN6O
Molecular Weight434.52 g/mol
Exact Mass434.22
IUPAC Name2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
SMILESCc1ccc(-c2ccc(-c3ccc(N(C)[C@H]4CC5CCCC(N5)[C@H]4F)nn3)c(O)c2)nn1
InChIInChI=1S/C24H27FN6O/c1-14-6-9-18(28-27-14)15-7-8-17(22(32)12-15)19-10-11-23(30-29-19)31(2)21-13-16-4-3-5-20(26-16)24(21)25/h6-12,16,20-21,24,26,32H,3-5,13H2,1-2H3/t16?,20?,21-,24+/m0/s1
InChIKeyKQKPJRRDCLPITC-WWUKTEJISA-N
XLogP3.67
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol with MolForge

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Related Compounds

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-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 166586467
2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-pyrazin-2-ylphenol
CID 166586785
2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 167368631
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-[[(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-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-2-yl)phenol
CID 166586308
2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-5-yl)phenol
CID 154676883
6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one
CID 166579904
6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol
CID 166586609
7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
CID 166586738
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-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol?
The IUPAC name of 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) is 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol.
What is the SMILES notation for 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol?
The canonical SMILES for 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol is Cc1ccc(-c2ccc(-c3ccc(N(C)[C@H]4CC5CCCC(N5)[C@H]4F)nn3)c(O)c2)nn1.
What is the InChIKey of 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol?
The InChIKey is KQKPJRRDCLPITC-WWUKTEJISA-N. The full InChI is InChI=1S/C24H27FN6O/c1-14-6-9-18(28-27-14)15-7-8-17(22(32)12-15)19-10-11-23(30-29-19)31(2)21-13-16-4-3-5-20(26-16)24(21)25/h6-12,16,20-21,24,26,32H,3-5,13H2,1-2H3/t16?,20?,21-,24+/m0/s1.
What are the key properties of 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol?
2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol has a molecular weight of 434.52 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol is sourced from PubChem (CID 166586446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).