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

C23H21FN6O3S — CID 16819653

IUPAC4-fluoro-N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESCOc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)cc1
InChIInChI=1S/C23H21FN6O3S/c1-33-18-8-6-17(7-9-18)26-21(31)14-34-22-11-10-19-27-28-20(30(19)29-22)12-13-25-23(32)15-2-4-16(24)5-3-15/h2-11H,12-14H2,1H3,(H,25,32)(H,26,31)
InChIKeyVQAUHZSFYDLIRF-UHFFFAOYSA-N
MW480.53 g/mol
LogP2.98
Rot. Bonds9

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

4-fluoro-N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 16819653) has the molecular formula C23H21FN6O3S and a molecular weight of 480.53 g/mol. Its IUPAC name is 4-fluoro-N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
PubChem CID16819653
Molecular FormulaC23H21FN6O3S
Molecular Weight480.53 g/mol
Exact Mass480.14
IUPAC Name4-fluoro-N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESCOc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)cc1
InChIInChI=1S/C23H21FN6O3S/c1-33-18-8-6-17(7-9-18)26-21(31)14-34-22-11-10-19-27-28-20(30(19)29-22)12-13-25-23(32)15-2-4-16(24)5-3-15/h2-11H,12-14H2,1H3,(H,25,32)(H,26,31)
InChIKeyVQAUHZSFYDLIRF-UHFFFAOYSA-N
XLogP2.98
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.98
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-(4-methoxyanilino)-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-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 16819653) is 4-fluoro-N-[2-[6-[2-(4-methoxyanilino)-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-(4-methoxyanilino)-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-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is COc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)cc1.
What is the InChIKey of 4-fluoro-N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The InChIKey is VQAUHZSFYDLIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3S/c1-33-18-8-6-17(7-9-18)26-21(31)14-34-22-11-10-19-27-28-20(30(19)29-22)12-13-25-23(32)15-2-4-16(24)5-3-15/h2-11H,12-14H2,1H3,(H,25,32)(H,26,31).
What are the key properties of 4-fluoro-N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
4-fluoro-N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 480.53 g/mol, XLogP of 2.98, 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-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 16819653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).