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

C22H23F2N5O2 — CID 162372684

IUPAC2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoro-1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3ccc(O[C@@H]4C[C@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)c2)c(F)n1
InChIInChI=1S/C22H23F2N5O2/c1-29-11-15(22(24)28-29)12-5-6-14(18(30)9-12)16-7-8-20(27-26-16)31-19-10-13-3-2-4-17(25-13)21(19)23/h5-9,11,13,17,19,21,25,30H,2-4,10H2,1H3/t13-,17+,19-,21+/m1/s1
InChIKeyNDMGQWUWHHBIOQ-UZKHVXGDSA-N
MW427.46 g/mol
LogP3.39
Rot. Bonds4

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

2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoro-1-methylpyrazol-4-yl)phenol (PubChem CID 162372684) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoro-1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoro-1-methylpyrazol-4-yl)phenol
PubChem CID162372684
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoro-1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3ccc(O[C@@H]4C[C@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)c2)c(F)n1
InChIInChI=1S/C22H23F2N5O2/c1-29-11-15(22(24)28-29)12-5-6-14(18(30)9-12)16-7-8-20(27-26-16)31-19-10-13-3-2-4-17(25-13)21(19)23/h5-9,11,13,17,19,21,25,30H,2-4,10H2,1H3/t13-,17+,19-,21+/m1/s1
InChIKeyNDMGQWUWHHBIOQ-UZKHVXGDSA-N
XLogP3.39
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

Branaplam
CID 135565042
2-[6-[[(1S,3R,5R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162650370
2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162666196
2-(6-(piperidin-4-yloxy)pyridazin-3-yl)-5-(1H-pyrazol-1-yl)phenol
CID 136253061
5-Pyrazol-1-yl-2-[6-(2,2,6,6-tetramethyl-piperidin-4-yloxy)pyridazin-3-yl]-phenol
CID 136598272
2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162647444
4-fluoro-2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162649625
4-fluoro-2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162650422
4-fluoro-2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162651495
2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162657710
2-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162664731
2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162675294

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoro-1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoro-1-methylpyrazol-4-yl)phenol (CID 162372684) is 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoro-1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoro-1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoro-1-methylpyrazol-4-yl)phenol is Cn1cc(-c2ccc(-c3ccc(O[C@@H]4C[C@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)c2)c(F)n1.
What is the InChIKey of 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoro-1-methylpyrazol-4-yl)phenol?
The InChIKey is NDMGQWUWHHBIOQ-UZKHVXGDSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-29-11-15(22(24)28-29)12-5-6-14(18(30)9-12)16-7-8-20(27-26-16)31-19-10-13-3-2-4-17(25-13)21(19)23/h5-9,11,13,17,19,21,25,30H,2-4,10H2,1H3/t13-,17+,19-,21+/m1/s1.
What are the key properties of 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoro-1-methylpyrazol-4-yl)phenol?
2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoro-1-methylpyrazol-4-yl)phenol has a molecular weight of 427.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoro-1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 162372684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).