2-[6-[8-azabicyclo[3.2.1]octan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

C22H25FN6O — CID 137464850

IUPAC2-[6-[8-azabicyclo[3.2.1]octan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)ccc1-c1ccc(N(CCF)C2CC3CCC(C2)N3)nn1
InChIInChI=1S/C22H25FN6O/c23-7-8-29(18-10-16-2-3-17(11-18)26-16)22-6-5-20(27-28-22)19-4-1-14(9-21(19)30)15-12-24-25-13-15/h1,4-6,9,12-13,16-18,26,30H,2-3,7-8,10-11H2,(H,24,25)
InChIKeyVAODSSZTQSQUQP-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.30
Rot. Bonds6

About 2-[6-[8-azabicyclo[3.2.1]octan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

2-[6-[8-azabicyclo[3.2.1]octan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 137464850) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[6-[8-azabicyclo[3.2.1]octan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[8-azabicyclo[3.2.1]octan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID137464850
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name2-[6-[8-azabicyclo[3.2.1]octan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)ccc1-c1ccc(N(CCF)C2CC3CCC(C2)N3)nn1
InChIInChI=1S/C22H25FN6O/c23-7-8-29(18-10-16-2-3-17(11-18)26-16)22-6-5-20(27-28-22)19-4-1-14(9-21(19)30)15-12-24-25-13-15/h1,4-6,9,12-13,16-18,26,30H,2-3,7-8,10-11H2,(H,24,25)
InChIKeyVAODSSZTQSQUQP-UHFFFAOYSA-N
XLogP3.30
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[8-azabicyclo[3.2.1]octan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[8-azabicyclo[3.2.1]octan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (CID 137464850) is 2-[6-[8-azabicyclo[3.2.1]octan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[8-azabicyclo[3.2.1]octan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[8-azabicyclo[3.2.1]octan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(N(CCF)C2CC3CCC(C2)N3)nn1.
What is the InChIKey of 2-[6-[8-azabicyclo[3.2.1]octan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is VAODSSZTQSQUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c23-7-8-29(18-10-16-2-3-17(11-18)26-16)22-6-5-20(27-28-22)19-4-1-14(9-21(19)30)15-12-24-25-13-15/h1,4-6,9,12-13,16-18,26,30H,2-3,7-8,10-11H2,(H,24,25).
What are the key properties of 2-[6-[8-azabicyclo[3.2.1]octan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[6-[8-azabicyclo[3.2.1]octan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 408.48 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[8-azabicyclo[3.2.1]octan-3-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 137464850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).