2-[2-fluoro-4-[2-[6-[4-(2-fluorophenoxy)piperidin-1-yl]pyridazin-3-yl]ethynyl]phenyl]acetic acid

C25H21F2N3O3 — CID 90975594

IUPAC2-[2-fluoro-4-[2-[6-[4-(2-fluorophenoxy)piperidin-1-yl]pyridazin-3-yl]ethynyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C#Cc2ccc(N3CCC(Oc4ccccc4F)CC3)nn2)cc1F
InChIInChI=1S/C25H21F2N3O3/c26-21-3-1-2-4-23(21)33-20-11-13-30(14-12-20)24-10-9-19(28-29-24)8-6-17-5-7-18(16-25(31)32)22(27)15-17/h1-5,7,9-10,15,20H,11-14,16H2,(H,31,32)
InChIKeyLJPRBHSUVKJXQE-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.83
Rot. Bonds5

About 2-[2-fluoro-4-[2-[6-[4-(2-fluorophenoxy)piperidin-1-yl]pyridazin-3-yl]ethynyl]phenyl]acetic acid

2-[2-fluoro-4-[2-[6-[4-(2-fluorophenoxy)piperidin-1-yl]pyridazin-3-yl]ethynyl]phenyl]acetic acid (PubChem CID 90975594) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[6-[4-(2-fluorophenoxy)piperidin-1-yl]pyridazin-3-yl]ethynyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-[6-[4-(2-fluorophenoxy)piperidin-1-yl]pyridazin-3-yl]ethynyl]phenyl]acetic acid
PubChem CID90975594
Molecular FormulaC25H21F2N3O3
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name2-[2-fluoro-4-[2-[6-[4-(2-fluorophenoxy)piperidin-1-yl]pyridazin-3-yl]ethynyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C#Cc2ccc(N3CCC(Oc4ccccc4F)CC3)nn2)cc1F
InChIInChI=1S/C25H21F2N3O3/c26-21-3-1-2-4-23(21)33-20-11-13-30(14-12-20)24-10-9-19(28-29-24)8-6-17-5-7-18(16-25(31)32)22(27)15-17/h1-5,7,9-10,15,20H,11-14,16H2,(H,31,32)
InChIKeyLJPRBHSUVKJXQE-UHFFFAOYSA-N
XLogP3.83
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
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 2-[2-fluoro-4-[2-[6-[4-(2-fluorophenoxy)piperidin-1-yl]pyridazin-3-yl]ethynyl]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[2-[6-[4-(2-fluorophenoxy)piperidin-1-yl]pyridazin-3-yl]ethynyl]phenyl]acetic acid (CID 90975594) is 2-[2-fluoro-4-[2-[6-[4-(2-fluorophenoxy)piperidin-1-yl]pyridazin-3-yl]ethynyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[2-[6-[4-(2-fluorophenoxy)piperidin-1-yl]pyridazin-3-yl]ethynyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[2-[6-[4-(2-fluorophenoxy)piperidin-1-yl]pyridazin-3-yl]ethynyl]phenyl]acetic acid is O=C(O)Cc1ccc(C#Cc2ccc(N3CCC(Oc4ccccc4F)CC3)nn2)cc1F.
What is the InChIKey of 2-[2-fluoro-4-[2-[6-[4-(2-fluorophenoxy)piperidin-1-yl]pyridazin-3-yl]ethynyl]phenyl]acetic acid?
The InChIKey is LJPRBHSUVKJXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c26-21-3-1-2-4-23(21)33-20-11-13-30(14-12-20)24-10-9-19(28-29-24)8-6-17-5-7-18(16-25(31)32)22(27)15-17/h1-5,7,9-10,15,20H,11-14,16H2,(H,31,32).
What are the key properties of 2-[2-fluoro-4-[2-[6-[4-(2-fluorophenoxy)piperidin-1-yl]pyridazin-3-yl]ethynyl]phenyl]acetic acid?
2-[2-fluoro-4-[2-[6-[4-(2-fluorophenoxy)piperidin-1-yl]pyridazin-3-yl]ethynyl]phenyl]acetic acid has a molecular weight of 449.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-[6-[4-(2-fluorophenoxy)piperidin-1-yl]pyridazin-3-yl]ethynyl]phenyl]acetic acid is sourced from PubChem (CID 90975594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).