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

C22H23F2N5O2 — CID 162649625

IUPAC4-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
SMILESCn1cc(-c2cc(O)c(-c3ccc(O[C@@H]4C[C@@H]5CCC[C@@H](N5)[C@@H]4F)nn3)cc2F)cn1
InChIInChI=1S/C22H23F2N5O2/c1-29-11-12(10-25-29)14-9-19(30)15(8-16(14)23)17-5-6-21(28-27-17)31-20-7-13-3-2-4-18(26-13)22(20)24/h5-6,8-11,13,18,20,22,26,30H,2-4,7H2,1H3/t13-,18+,20+,22-/m0/s1
InChIKeyODEQAZDNQWABMQ-YVWCFWDMSA-N
MW427.46 g/mol
LogP3.39
Rot. Bonds4

About 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

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 (PubChem CID 162649625) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID162649625
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name4-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
SMILESCn1cc(-c2cc(O)c(-c3ccc(O[C@@H]4C[C@@H]5CCC[C@@H](N5)[C@@H]4F)nn3)cc2F)cn1
InChIInChI=1S/C22H23F2N5O2/c1-29-11-12(10-25-29)14-9-19(30)15(8-16(14)23)17-5-6-21(28-27-17)31-20-7-13-3-2-4-18(26-13)22(20)24/h5-6,8-11,13,18,20,22,26,30H,2-4,7H2,1H3/t13-,18+,20+,22-/m0/s1
InChIKeyODEQAZDNQWABMQ-YVWCFWDMSA-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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(-c2cc(O)c(-c3ccc(O[C@@H]4C[C@@H]5CCC[C@@H](N5)[C@@H]4F)nn3)cc2F)cn1.
What is the InChIKey of 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?
The InChIKey is ODEQAZDNQWABMQ-YVWCFWDMSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-29-11-12(10-25-29)14-9-19(30)15(8-16(14)23)17-5-6-21(28-27-17)31-20-7-13-3-2-4-18(26-13)22(20)24/h5-6,8-11,13,18,20,22,26,30H,2-4,7H2,1H3/t13-,18+,20+,22-/m0/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 162649625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).