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

C24H25FN4O2 — CID 162372777

IUPAC2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-3-pyridinyl)phenol
SMILESCc1cncc(-c2ccc(-c3ccc(O[C@H]4C[C@@H]5CCC[C@@H](N5)[C@H]4F)nn3)c(O)c2)c1
InChIInChI=1S/C24H25FN4O2/c1-14-9-16(13-26-12-14)15-5-6-18(21(30)10-15)19-7-8-23(29-28-19)31-22-11-17-3-2-4-20(27-17)24(22)25/h5-10,12-13,17,20,22,24,27,30H,2-4,11H2,1H3/t17-,20+,22-,24+/m0/s1
InChIKeyKHBGRDJPPYMWMF-SQWJVJANSA-N
MW420.49 g/mol
LogP4.22
Rot. Bonds4

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

2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-3-pyridinyl)phenol (PubChem CID 162372777) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-3-pyridinyl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-3-pyridinyl)phenol
PubChem CID162372777
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-3-pyridinyl)phenol
SMILESCc1cncc(-c2ccc(-c3ccc(O[C@H]4C[C@@H]5CCC[C@@H](N5)[C@H]4F)nn3)c(O)c2)c1
InChIInChI=1S/C24H25FN4O2/c1-14-9-16(13-26-12-14)15-5-6-18(21(30)10-15)19-7-8-23(29-28-19)31-22-11-17-3-2-4-20(27-17)24(22)25/h5-10,12-13,17,20,22,24,27,30H,2-4,11H2,1H3/t17-,20+,22-,24+/m0/s1
InChIKeyKHBGRDJPPYMWMF-SQWJVJANSA-N
XLogP4.22
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-3-pyridinyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-3-pyridinyl)phenol?
The IUPAC name of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-3-pyridinyl)phenol (CID 162372777) is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-3-pyridinyl)phenol.
What is the SMILES notation for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-3-pyridinyl)phenol?
The canonical SMILES for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-3-pyridinyl)phenol is Cc1cncc(-c2ccc(-c3ccc(O[C@H]4C[C@@H]5CCC[C@@H](N5)[C@H]4F)nn3)c(O)c2)c1.
What is the InChIKey of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-3-pyridinyl)phenol?
The InChIKey is KHBGRDJPPYMWMF-SQWJVJANSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-14-9-16(13-26-12-14)15-5-6-18(21(30)10-15)19-7-8-23(29-28-19)31-22-11-17-3-2-4-20(27-17)24(22)25/h5-10,12-13,17,20,22,24,27,30H,2-4,11H2,1H3/t17-,20+,22-,24+/m0/s1.
What are the key properties of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-3-pyridinyl)phenol?
2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-3-pyridinyl)phenol has a molecular weight of 420.49 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-3-pyridinyl)phenol is sourced from PubChem (CID 162372777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).