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

C21H22FN5O2 — CID 167360569

IUPAC2-[6-[(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2ccc(-c3ccc(OC4CC5CCC(N5)C4F)nn3)c(O)c2)n1
InChIInChI=1S/C21H22FN5O2/c1-12-8-9-27(26-12)14-3-4-15(18(28)11-14)16-6-7-20(25-24-16)29-19-10-13-2-5-17(23-13)21(19)22/h3-4,6-9,11,13,17,19,21,23,28H,2,5,10H2,1H3
InChIKeyXAMHWZOHRRTWFU-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.95
Rot. Bonds4

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

2-[6-[(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol (PubChem CID 167360569) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[6-[(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol.

Molecular Properties

Compound Name2-[6-[(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol
PubChem CID167360569
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name2-[6-[(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2ccc(-c3ccc(OC4CC5CCC(N5)C4F)nn3)c(O)c2)n1
InChIInChI=1S/C21H22FN5O2/c1-12-8-9-27(26-12)14-3-4-15(18(28)11-14)16-6-7-20(25-24-16)29-19-10-13-2-5-17(23-13)21(19)22/h3-4,6-9,11,13,17,19,21,23,28H,2,5,10H2,1H3
InChIKeyXAMHWZOHRRTWFU-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol?
The IUPAC name of 2-[6-[(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol (CID 167360569) is 2-[6-[(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol.
What is the SMILES notation for 2-[6-[(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol?
The canonical SMILES for 2-[6-[(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol is Cc1ccn(-c2ccc(-c3ccc(OC4CC5CCC(N5)C4F)nn3)c(O)c2)n1.
What is the InChIKey of 2-[6-[(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol?
The InChIKey is XAMHWZOHRRTWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-12-8-9-27(26-12)14-3-4-15(18(28)11-14)16-6-7-20(25-24-16)29-19-10-13-2-5-17(23-13)21(19)22/h3-4,6-9,11,13,17,19,21,23,28H,2,5,10H2,1H3.
What are the key properties of 2-[6-[(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol?
2-[6-[(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol has a molecular weight of 395.44 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol is sourced from PubChem (CID 167360569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).