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

C23H26FN5O2 — CID 162647444

IUPAC2-[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
SMILESC[C@@]12CCC[C@@](C)(N1)[C@H](F)[C@H](Oc1ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn1)C2
InChIInChI=1S/C23H26FN5O2/c1-22-8-3-9-23(2,29-22)21(24)19(11-22)31-20-7-6-17(27-28-20)16-5-4-14(10-18(16)30)15-12-25-26-13-15/h4-7,10,12-13,19,21,29-30H,3,8-9,11H2,1-2H3,(H,25,26)/t19-,21-,22+,23-/m1/s1
InChIKeyREVWNFGCHNYIIR-XBYSBRQOSA-N
MW423.49 g/mol
LogP4.02
Rot. Bonds4

About 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

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 (PubChem CID 162647444) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID162647444
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name2-[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
SMILESC[C@@]12CCC[C@@](C)(N1)[C@H](F)[C@H](Oc1ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn1)C2
InChIInChI=1S/C23H26FN5O2/c1-22-8-3-9-23(2,29-22)21(24)19(11-22)31-20-7-6-17(27-28-20)16-5-4-14(10-18(16)30)15-12-25-26-13-15/h4-7,10,12-13,19,21,29-30H,3,8-9,11H2,1-2H3,(H,25,26)/t19-,21-,22+,23-/m1/s1
InChIKeyREVWNFGCHNYIIR-XBYSBRQOSA-N
XLogP4.02
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]12CCC[C@@](C)(N1)[C@H](F)[C@H](Oc1ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn1)C2.
What is the InChIKey of 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?
The InChIKey is REVWNFGCHNYIIR-XBYSBRQOSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-22-8-3-9-23(2,29-22)21(24)19(11-22)31-20-7-6-17(27-28-20)16-5-4-14(10-18(16)30)15-12-25-26-13-15/h4-7,10,12-13,19,21,29-30H,3,8-9,11H2,1-2H3,(H,25,26)/t19-,21-,22+,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 423.49 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162647444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).