2-[6-(9-azabicyclo[3.3.1]nonan-3-yloxy)pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol

C21H22FN5O2 — CID 147152484

IUPAC2-[6-(9-azabicyclo[3.3.1]nonan-3-yloxy)pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)c(F)cc1-c1ccc(OC2CC3CCCC(C2)N3)nn1
InChIInChI=1S/C21H22FN5O2/c22-18-8-17(20(28)9-16(18)12-10-23-24-11-12)19-4-5-21(27-26-19)29-15-6-13-2-1-3-14(7-15)25-13/h4-5,8-11,13-15,25,28H,1-3,6-7H2,(H,23,24)
InChIKeyBUGKBCDTOSZZCV-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.43
Rot. Bonds4

About 2-[6-(9-azabicyclo[3.3.1]nonan-3-yloxy)pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol

2-[6-(9-azabicyclo[3.3.1]nonan-3-yloxy)pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol (PubChem CID 147152484) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[6-(9-azabicyclo[3.3.1]nonan-3-yloxy)pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-(9-azabicyclo[3.3.1]nonan-3-yloxy)pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol
PubChem CID147152484
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name2-[6-(9-azabicyclo[3.3.1]nonan-3-yloxy)pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)c(F)cc1-c1ccc(OC2CC3CCCC(C2)N3)nn1
InChIInChI=1S/C21H22FN5O2/c22-18-8-17(20(28)9-16(18)12-10-23-24-11-12)19-4-5-21(27-26-19)29-15-6-13-2-1-3-14(7-15)25-13/h4-5,8-11,13-15,25,28H,1-3,6-7H2,(H,23,24)
InChIKeyBUGKBCDTOSZZCV-UHFFFAOYSA-N
XLogP3.43
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(9-azabicyclo[3.3.1]nonan-3-yloxy)pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[6-(9-azabicyclo[3.3.1]nonan-3-yloxy)pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol (CID 147152484) is 2-[6-(9-azabicyclo[3.3.1]nonan-3-yloxy)pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-(9-azabicyclo[3.3.1]nonan-3-yloxy)pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-(9-azabicyclo[3.3.1]nonan-3-yloxy)pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol is Oc1cc(-c2cn[nH]c2)c(F)cc1-c1ccc(OC2CC3CCCC(C2)N3)nn1.
What is the InChIKey of 2-[6-(9-azabicyclo[3.3.1]nonan-3-yloxy)pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is BUGKBCDTOSZZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c22-18-8-17(20(28)9-16(18)12-10-23-24-11-12)19-4-5-21(27-26-19)29-15-6-13-2-1-3-14(7-15)25-13/h4-5,8-11,13-15,25,28H,1-3,6-7H2,(H,23,24).
What are the key properties of 2-[6-(9-azabicyclo[3.3.1]nonan-3-yloxy)pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol?
2-[6-(9-azabicyclo[3.3.1]nonan-3-yloxy)pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 395.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(9-azabicyclo[3.3.1]nonan-3-yloxy)pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 147152484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).