1-[4-[(2-fluorophenyl)methyl]-6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol

C24H22FN3O2 — CID 68807002

IUPAC1-[4-[(2-fluorophenyl)methyl]-6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol
SMILESOc1ccc(C#Cc2cc(Cc3ccccc3F)c(N3CCC(O)CC3)nn2)cc1
InChIInChI=1S/C24H22FN3O2/c25-23-4-2-1-3-18(23)15-19-16-20(8-5-17-6-9-21(29)10-7-17)26-27-24(19)28-13-11-22(30)12-14-28/h1-4,6-7,9-10,16,22,29-30H,11-15H2
InChIKeyMBQFKJIBLRZCIY-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.27
Rot. Bonds3

About 1-[4-[(2-fluorophenyl)methyl]-6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol

1-[4-[(2-fluorophenyl)methyl]-6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol (PubChem CID 68807002) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-[4-[(2-fluorophenyl)methyl]-6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[(2-fluorophenyl)methyl]-6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol
PubChem CID68807002
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name1-[4-[(2-fluorophenyl)methyl]-6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol
SMILESOc1ccc(C#Cc2cc(Cc3ccccc3F)c(N3CCC(O)CC3)nn2)cc1
InChIInChI=1S/C24H22FN3O2/c25-23-4-2-1-3-18(23)15-19-16-20(8-5-17-6-9-21(29)10-7-17)26-27-24(19)28-13-11-22(30)12-14-28/h1-4,6-7,9-10,16,22,29-30H,11-15H2
InChIKeyMBQFKJIBLRZCIY-UHFFFAOYSA-N
XLogP3.27
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluorophenyl)methyl]-6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol?
The IUPAC name of 1-[4-[(2-fluorophenyl)methyl]-6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol (CID 68807002) is 1-[4-[(2-fluorophenyl)methyl]-6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[(2-fluorophenyl)methyl]-6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol?
The canonical SMILES for 1-[4-[(2-fluorophenyl)methyl]-6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol is Oc1ccc(C#Cc2cc(Cc3ccccc3F)c(N3CCC(O)CC3)nn2)cc1.
What is the InChIKey of 1-[4-[(2-fluorophenyl)methyl]-6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol?
The InChIKey is MBQFKJIBLRZCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2/c25-23-4-2-1-3-18(23)15-19-16-20(8-5-17-6-9-21(29)10-7-17)26-27-24(19)28-13-11-22(30)12-14-28/h1-4,6-7,9-10,16,22,29-30H,11-15H2.
What are the key properties of 1-[4-[(2-fluorophenyl)methyl]-6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol?
1-[4-[(2-fluorophenyl)methyl]-6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol has a molecular weight of 403.46 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-fluorophenyl)methyl]-6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol is sourced from PubChem (CID 68807002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).