2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

C23H26FN5O2 — CID 162372726

IUPAC2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3ccc(O[C@H]4C[C@]5(C)CC[C@@](C)(N5)[C@H]4F)nn3)c(O)c2)cn1
InChIInChI=1S/C23H26FN5O2/c1-22-8-9-23(2,28-22)21(24)19(11-22)31-20-7-6-17(26-27-20)16-5-4-14(10-18(16)30)15-12-25-29(3)13-15/h4-7,10,12-13,19,21,28,30H,8-9,11H2,1-3H3/t19-,21-,22-,23+/m0/s1
InChIKeyFURQXUBOEDUTGE-XXTHSBEZSA-N
MW423.49 g/mol
LogP3.64
Rot. Bonds4

About 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 162372726) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID162372726
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3ccc(O[C@H]4C[C@]5(C)CC[C@@](C)(N5)[C@H]4F)nn3)c(O)c2)cn1
InChIInChI=1S/C23H26FN5O2/c1-22-8-9-23(2,28-22)21(24)19(11-22)31-20-7-6-17(26-27-20)16-5-4-14(10-18(16)30)15-12-25-29(3)13-15/h4-7,10,12-13,19,21,28,30H,8-9,11H2,1-3H3/t19-,21-,22-,23+/m0/s1
InChIKeyFURQXUBOEDUTGE-XXTHSBEZSA-N
XLogP3.64
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-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-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 162372726) is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is Cn1cc(-c2ccc(-c3ccc(O[C@H]4C[C@]5(C)CC[C@@](C)(N5)[C@H]4F)nn3)c(O)c2)cn1.
What is the InChIKey of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is FURQXUBOEDUTGE-XXTHSBEZSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-22-8-9-23(2,28-22)21(24)19(11-22)31-20-7-6-17(26-27-20)16-5-4-14(10-18(16)30)15-12-25-29(3)13-15/h4-7,10,12-13,19,21,28,30H,8-9,11H2,1-3H3/t19-,21-,22-,23+/m0/s1.
What are the key properties of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 423.49 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 162372726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).