2-fluoro-N-[2-[6-(3-morpholin-4-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

C21H26FN7O2 — CID 20901113

IUPAC2-fluoro-N-[2-[6-(3-morpholin-4-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESO=C(NCCc1nnc2ccc(NCCCN3CCOCC3)nn12)c1ccccc1F
InChIInChI=1S/C21H26FN7O2/c22-17-5-2-1-4-16(17)21(30)24-10-8-20-26-25-19-7-6-18(27-29(19)20)23-9-3-11-28-12-14-31-15-13-28/h1-2,4-7H,3,8-15H2,(H,23,27)(H,24,30)
InChIKeyIJHXRINXFYQWAR-UHFFFAOYSA-N
MW427.48 g/mol
LogP1.37
Rot. Bonds9

About 2-fluoro-N-[2-[6-(3-morpholin-4-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

2-fluoro-N-[2-[6-(3-morpholin-4-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 20901113) has the molecular formula C21H26FN7O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-fluoro-N-[2-[6-(3-morpholin-4-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[6-(3-morpholin-4-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
PubChem CID20901113
Molecular FormulaC21H26FN7O2
Molecular Weight427.48 g/mol
Exact Mass427.21
IUPAC Name2-fluoro-N-[2-[6-(3-morpholin-4-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESO=C(NCCc1nnc2ccc(NCCCN3CCOCC3)nn12)c1ccccc1F
InChIInChI=1S/C21H26FN7O2/c22-17-5-2-1-4-16(17)21(30)24-10-8-20-26-25-19-7-6-18(27-29(19)20)23-9-3-11-28-12-14-31-15-13-28/h1-2,4-7H,3,8-15H2,(H,23,27)(H,24,30)
InChIKeyIJHXRINXFYQWAR-UHFFFAOYSA-N
XLogP1.37
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[6-(3-morpholin-4-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[6-(3-morpholin-4-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 20901113) is 2-fluoro-N-[2-[6-(3-morpholin-4-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[6-(3-morpholin-4-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[6-(3-morpholin-4-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is O=C(NCCc1nnc2ccc(NCCCN3CCOCC3)nn12)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[2-[6-(3-morpholin-4-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The InChIKey is IJHXRINXFYQWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O2/c22-17-5-2-1-4-16(17)21(30)24-10-8-20-26-25-19-7-6-18(27-29(19)20)23-9-3-11-28-12-14-31-15-13-28/h1-2,4-7H,3,8-15H2,(H,23,27)(H,24,30).
What are the key properties of 2-fluoro-N-[2-[6-(3-morpholin-4-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
2-fluoro-N-[2-[6-(3-morpholin-4-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 427.48 g/mol, XLogP of 1.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[6-(3-morpholin-4-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 20901113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).