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

C21H22FN5O2 — CID 167360733

IUPAC2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3ccc(O[C@H]4CC5CCC(N5)[C@H]4F)nn3)c(O)c2)cn1
InChIInChI=1S/C21H22FN5O2/c1-27-11-13(10-23-27)12-2-4-15(18(28)8-12)16-6-7-20(26-25-16)29-19-9-14-3-5-17(24-14)21(19)22/h2,4,6-8,10-11,14,17,19,21,24,28H,3,5,9H2,1H3/t14?,17?,19-,21+/m0/s1
InChIKeyRYEPYHZXUPUQOV-MCXHJBIGSA-N
MW395.44 g/mol
LogP2.86
Rot. Bonds4

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

2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 167360733) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID167360733
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3ccc(O[C@H]4CC5CCC(N5)[C@H]4F)nn3)c(O)c2)cn1
InChIInChI=1S/C21H22FN5O2/c1-27-11-13(10-23-27)12-2-4-15(18(28)8-12)16-6-7-20(26-25-16)29-19-9-14-3-5-17(24-14)21(19)22/h2,4,6-8,10-11,14,17,19,21,24,28H,3,5,9H2,1H3/t14?,17?,19-,21+/m0/s1
InChIKeyRYEPYHZXUPUQOV-MCXHJBIGSA-N
XLogP2.86
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 167360733) is 2-[6-[[(2R,3S)-2-fluoro-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-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[[(2R,3S)-2-fluoro-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]4CC5CCC(N5)[C@H]4F)nn3)c(O)c2)cn1.
What is the InChIKey of 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is RYEPYHZXUPUQOV-MCXHJBIGSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-27-11-13(10-23-27)12-2-4-15(18(28)8-12)16-6-7-20(26-25-16)29-19-9-14-3-5-17(24-14)21(19)22/h2,4,6-8,10-11,14,17,19,21,24,28H,3,5,9H2,1H3/t14?,17?,19-,21+/m0/s1.
What are the key properties of 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 395.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 167360733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).