3-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid

C20H15FN4O2 — CID 126475870

IUPAC3-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnc3ccc(NCc4ccc(F)cc4)nn23)c1
InChIInChI=1S/C20H15FN4O2/c21-16-6-4-13(5-7-16)11-22-18-8-9-19-23-12-17(25(19)24-18)14-2-1-3-15(10-14)20(26)27/h1-10,12H,11H2,(H,22,24)(H,26,27)
InChIKeyDUPCZXZVYGHYCR-UHFFFAOYSA-N
MW362.36 g/mol
LogP3.85
Rot. Bonds5

About 3-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid

3-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid (PubChem CID 126475870) has the molecular formula C20H15FN4O2 and a molecular weight of 362.36 g/mol. Its IUPAC name is 3-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
PubChem CID126475870
Molecular FormulaC20H15FN4O2
Molecular Weight362.36 g/mol
Exact Mass362.12
IUPAC Name3-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnc3ccc(NCc4ccc(F)cc4)nn23)c1
InChIInChI=1S/C20H15FN4O2/c21-16-6-4-13(5-7-16)11-22-18-8-9-19-23-12-17(25(19)24-18)14-2-1-3-15(10-14)20(26)27/h1-10,12H,11H2,(H,22,24)(H,26,27)
InChIKeyDUPCZXZVYGHYCR-UHFFFAOYSA-N
XLogP3.85
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid?
The IUPAC name of 3-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid (CID 126475870) is 3-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid.
What is the SMILES notation for 3-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid?
The canonical SMILES for 3-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid is O=C(O)c1cccc(-c2cnc3ccc(NCc4ccc(F)cc4)nn23)c1.
What is the InChIKey of 3-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid?
The InChIKey is DUPCZXZVYGHYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2/c21-16-6-4-13(5-7-16)11-22-18-8-9-19-23-12-17(25(19)24-18)14-2-1-3-15(10-14)20(26)27/h1-10,12H,11H2,(H,22,24)(H,26,27).
What are the key properties of 3-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid?
3-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid has a molecular weight of 362.36 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid is sourced from PubChem (CID 126475870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).