2-[6-[6-azabicyclo[3.1.1]heptan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

C21H23FN6O — CID 137464927

IUPAC2-[6-[6-azabicyclo[3.1.1]heptan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)ccc1-c1ccc(N(CCF)C2CC3CC(C2)N3)nn1
InChIInChI=1S/C21H23FN6O/c22-5-6-28(17-9-15-8-16(10-17)25-15)21-4-3-19(26-27-21)18-2-1-13(7-20(18)29)14-11-23-24-12-14/h1-4,7,11-12,15-17,25,29H,5-6,8-10H2,(H,23,24)
InChIKeyQPQPDJXRQRZOEE-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.91
Rot. Bonds6

About 2-[6-[6-azabicyclo[3.1.1]heptan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

2-[6-[6-azabicyclo[3.1.1]heptan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 137464927) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[6-[6-azabicyclo[3.1.1]heptan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[6-azabicyclo[3.1.1]heptan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID137464927
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name2-[6-[6-azabicyclo[3.1.1]heptan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)ccc1-c1ccc(N(CCF)C2CC3CC(C2)N3)nn1
InChIInChI=1S/C21H23FN6O/c22-5-6-28(17-9-15-8-16(10-17)25-15)21-4-3-19(26-27-21)18-2-1-13(7-20(18)29)14-11-23-24-12-14/h1-4,7,11-12,15-17,25,29H,5-6,8-10H2,(H,23,24)
InChIKeyQPQPDJXRQRZOEE-UHFFFAOYSA-N
XLogP2.91
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-azabicyclo[3.1.1]heptan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[6-azabicyclo[3.1.1]heptan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (CID 137464927) is 2-[6-[6-azabicyclo[3.1.1]heptan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[6-azabicyclo[3.1.1]heptan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[6-azabicyclo[3.1.1]heptan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(N(CCF)C2CC3CC(C2)N3)nn1.
What is the InChIKey of 2-[6-[6-azabicyclo[3.1.1]heptan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is QPQPDJXRQRZOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c22-5-6-28(17-9-15-8-16(10-17)25-15)21-4-3-19(26-27-21)18-2-1-13(7-20(18)29)14-11-23-24-12-14/h1-4,7,11-12,15-17,25,29H,5-6,8-10H2,(H,23,24).
What are the key properties of 2-[6-[6-azabicyclo[3.1.1]heptan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[6-[6-azabicyclo[3.1.1]heptan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 394.45 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-azabicyclo[3.1.1]heptan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 137464927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).