3-fluoro-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

C22H23F2N5O2 — CID 162372724

IUPAC3-fluoro-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
SMILESCn1cc(-c2cc(O)c(-c3ccc(O[C@@H]4C[C@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(F)c2)cn1
InChIInChI=1S/C22H23F2N5O2/c1-29-11-13(10-25-29)12-7-15(23)21(18(30)8-12)16-5-6-20(28-27-16)31-19-9-14-3-2-4-17(26-14)22(19)24/h5-8,10-11,14,17,19,22,26,30H,2-4,9H2,1H3/t14-,17+,19-,22+/m1/s1
InChIKeyKXYKGDRTJRLJBD-LBPFBCOMSA-N
MW427.46 g/mol
LogP3.39
Rot. Bonds4

About 3-fluoro-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

3-fluoro-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 162372724) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-fluoro-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 Name3-fluoro-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 CID162372724
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name3-fluoro-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
SMILESCn1cc(-c2cc(O)c(-c3ccc(O[C@@H]4C[C@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(F)c2)cn1
InChIInChI=1S/C22H23F2N5O2/c1-29-11-13(10-25-29)12-7-15(23)21(18(30)8-12)16-5-6-20(28-27-16)31-19-9-14-3-2-4-17(26-14)22(19)24/h5-8,10-11,14,17,19,22,26,30H,2-4,9H2,1H3/t14-,17+,19-,22+/m1/s1
InChIKeyKXYKGDRTJRLJBD-LBPFBCOMSA-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 3-fluoro-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 3-fluoro-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 3-fluoro-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 162372724) is 3-fluoro-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 3-fluoro-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 3-fluoro-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(-c2cc(O)c(-c3ccc(O[C@@H]4C[C@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(F)c2)cn1.
What is the InChIKey of 3-fluoro-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 KXYKGDRTJRLJBD-LBPFBCOMSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-29-11-13(10-25-29)12-7-15(23)21(18(30)8-12)16-5-6-20(28-27-16)31-19-9-14-3-2-4-17(26-14)22(19)24/h5-8,10-11,14,17,19,22,26,30H,2-4,9H2,1H3/t14-,17+,19-,22+/m1/s1.
What are the key properties of 3-fluoro-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?
3-fluoro-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 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 3-fluoro-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 162372724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).