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

C22H24FN5O2 — CID 162372760

IUPAC2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(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)cn1
InChIInChI=1S/C22H24FN5O2/c1-28-12-14(11-24-28)13-5-6-16(19(29)9-13)17-7-8-21(27-26-17)30-20-10-15-3-2-4-18(25-15)22(20)23/h5-9,11-12,15,18,20,22,25,29H,2-4,10H2,1H3/t15-,18+,20-,22+/m1/s1
InChIKeyHNEXFBUVJLQNKX-NITZCXFCSA-N
MW409.47 g/mol
LogP3.25
Rot. Bonds4

About 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(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-(1-methylpyrazol-4-yl)phenol (PubChem CID 162372760) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 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-(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-(1-methylpyrazol-4-yl)phenol
PubChem CID162372760
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(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)cn1
InChIInChI=1S/C22H24FN5O2/c1-28-12-14(11-24-28)13-5-6-16(19(29)9-13)17-7-8-21(27-26-17)30-20-10-15-3-2-4-18(25-15)22(20)23/h5-9,11-12,15,18,20,22,25,29H,2-4,10H2,1H3/t15-,18+,20-,22+/m1/s1
InChIKeyHNEXFBUVJLQNKX-NITZCXFCSA-N
XLogP3.25
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.25
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-(1-methylpyrazol-4-yl)phenol with MolForge

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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-(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-(1-methylpyrazol-4-yl)phenol (CID 162372760) is 2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(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-(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-(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)cn1.
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-(1-methylpyrazol-4-yl)phenol?
The InChIKey is HNEXFBUVJLQNKX-NITZCXFCSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-28-12-14(11-24-28)13-5-6-16(19(29)9-13)17-7-8-21(27-26-17)30-20-10-15-3-2-4-18(25-15)22(20)23/h5-9,11-12,15,18,20,22,25,29H,2-4,10H2,1H3/t15-,18+,20-,22+/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-(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-(1-methylpyrazol-4-yl)phenol has a molecular weight of 409.47 g/mol, XLogP of 3.25, 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-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 162372760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).