N-[2-[6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide

C24H23FN6O2S — CID 18562991

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

N-[2-[6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide (PubChem CID 18562991) has the molecular formula C24H23FN6O2S and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[2-[6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide
• PubChem CID: 18562991
• Molecular Formula: C24H23FN6O2S
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.16
• IUPAC Name: N-[2-[6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide
• SMILES: Cc1cccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)c1C
• InChI: InChI=1S/C24H23FN6O2S/c1-15-4-3-5-19(16(15)2)27-22(32)14-34-23-11-10-20-28-29-21(31(20)30-23)12-13-26-24(33)17-6-8-18(25)9-7-17/h3-11H,12-14H2,1-2H3,(H,26,33)(H,27,32)
• InChIKey: YFUOHAQLKMCLBS-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide?

The IUPAC name of N-[2-[6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide (CID 18562991) is N-[2-[6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide.

What is the SMILES notation for N-[2-[6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide?

The canonical SMILES for N-[2-[6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide is Cc1cccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)c1C.

What is the InChIKey of N-[2-[6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide?

The InChIKey is YFUOHAQLKMCLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2S/c1-15-4-3-5-19(16(15)2)27-22(32)14-34-23-11-10-20-28-29-21(31(20)30-23)12-13-26-24(33)17-6-8-18(25)9-7-17/h3-11H,12-14H2,1-2H3,(H,26,33)(H,27,32).

What are the key properties of N-[2-[6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide?

N-[2-[6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide has a molecular weight of 478.55 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 18562991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).