4-fluoro-N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

C21H19FN6O3S — CID 18562997

IUPAC4-fluoro-N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESO=C(CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1)NCc1ccco1
InChIInChI=1S/C21H19FN6O3S/c22-15-5-3-14(4-6-15)21(30)23-10-9-18-26-25-17-7-8-20(27-28(17)18)32-13-19(29)24-12-16-2-1-11-31-16/h1-8,11H,9-10,12-13H2,(H,23,30)(H,24,29)
InChIKeyFOWOGTJSYGFGCV-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.24
Rot. Bonds9

About 4-fluoro-N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

4-fluoro-N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 18562997) has the molecular formula C21H19FN6O3S and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-fluoro-N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
PubChem CID18562997
Molecular FormulaC21H19FN6O3S
Molecular Weight454.49 g/mol
Exact Mass454.12
IUPAC Name4-fluoro-N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESO=C(CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1)NCc1ccco1
InChIInChI=1S/C21H19FN6O3S/c22-15-5-3-14(4-6-15)21(30)23-10-9-18-26-25-17-7-8-20(27-28(17)18)32-13-19(29)24-12-16-2-1-11-31-16/h1-8,11H,9-10,12-13H2,(H,23,30)(H,24,29)
InChIKeyFOWOGTJSYGFGCV-UHFFFAOYSA-N
XLogP2.24
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 18562997) is 4-fluoro-N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is O=C(CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1)NCc1ccco1.
What is the InChIKey of 4-fluoro-N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The InChIKey is FOWOGTJSYGFGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3S/c22-15-5-3-14(4-6-15)21(30)23-10-9-18-26-25-17-7-8-20(27-28(17)18)32-13-19(29)24-12-16-2-1-11-31-16/h1-8,11H,9-10,12-13H2,(H,23,30)(H,24,29).
What are the key properties of 4-fluoro-N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
4-fluoro-N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 454.49 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 18562997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).