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

C22H23F2N5O2 — CID 162372719

IUPAC2-fluoro-6-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3ccc(O[C@H]4C[C@@H]5CCC[C@@H](N5)[C@H]4F)nn3)c(O)c2F)cn1
InChIInChI=1S/C22H23F2N5O2/c1-29-11-12(10-25-29)14-5-6-15(22(30)20(14)23)16-7-8-19(28-27-16)31-18-9-13-3-2-4-17(26-13)21(18)24/h5-8,10-11,13,17-18,21,26,30H,2-4,9H2,1H3/t13-,17+,18-,21+/m0/s1
InChIKeyCHORLYPOHSAESC-DWGQRSAZSA-N
MW427.46 g/mol
LogP3.39
Rot. Bonds4

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

2-fluoro-6-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-(1-methylpyrazol-4-yl)phenol (PubChem CID 162372719) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-fluoro-6-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-fluoro-6-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-(1-methylpyrazol-4-yl)phenol
PubChem CID162372719
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name2-fluoro-6-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3ccc(O[C@H]4C[C@@H]5CCC[C@@H](N5)[C@H]4F)nn3)c(O)c2F)cn1
InChIInChI=1S/C22H23F2N5O2/c1-29-11-12(10-25-29)14-5-6-15(22(30)20(14)23)16-7-8-19(28-27-16)31-18-9-13-3-2-4-17(26-13)21(18)24/h5-8,10-11,13,17-18,21,26,30H,2-4,9H2,1H3/t13-,17+,18-,21+/m0/s1
InChIKeyCHORLYPOHSAESC-DWGQRSAZSA-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-fluoro-6-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-(1-methylpyrazol-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-fluoro-6-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-(1-methylpyrazol-4-yl)phenol (CID 162372719) is 2-fluoro-6-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-fluoro-6-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-fluoro-6-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-(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)c2F)cn1.
What is the InChIKey of 2-fluoro-6-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-(1-methylpyrazol-4-yl)phenol?
The InChIKey is CHORLYPOHSAESC-DWGQRSAZSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-29-11-12(10-25-29)14-5-6-15(22(30)20(14)23)16-7-8-19(28-27-16)31-18-9-13-3-2-4-17(26-13)21(18)24/h5-8,10-11,13,17-18,21,26,30H,2-4,9H2,1H3/t13-,17+,18-,21+/m0/s1.
What are the key properties of 2-fluoro-6-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-(1-methylpyrazol-4-yl)phenol?
2-fluoro-6-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-(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-fluoro-6-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 162372719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).