N-[6-[4-[5-[[2-(2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C27H24F4N6O3S — CID 74982835

About N-[6-[4-[5-[[2-(2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[6-[4-[5-[[2-(2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 74982835) has the molecular formula C27H24F4N6O3S and a molecular weight of 588.59 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-(2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[6-[4-[5-[[2-(2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 74982835
• Molecular Formula: C27H24F4N6O3S
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.16
• IUPAC Name: N-[6-[4-[5-[[2-(2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3F)s2)nn1
• InChI: InChI=1S/C27H24F4N6O3S/c28-21-10-3-1-7-18(21)16-24(39)33-26-37-36-25(41-26)11-4-2-8-19-12-13-22(35-34-19)32-23(38)15-17-6-5-9-20(14-17)40-27(29,30)31/h1,3,5-7,9-10,12-14H,2,4,8,11,15-16H2,(H,32,35,38)(H,33,37,39)
• InChIKey: TWKLHIDOFDFNQS-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[5-[[2-(2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of N-[6-[4-[5-[[2-(2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 74982835) is N-[6-[4-[5-[[2-(2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for N-[6-[4-[5-[[2-(2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for N-[6-[4-[5-[[2-(2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3F)s2)nn1.

What is the InChIKey of N-[6-[4-[5-[[2-(2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is TWKLHIDOFDFNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N6O3S/c28-21-10-3-1-7-18(21)16-24(39)33-26-37-36-25(41-26)11-4-2-8-19-12-13-22(35-34-19)32-23(38)15-17-6-5-9-20(14-17)40-27(29,30)31/h1,3,5-7,9-10,12-14H,2,4,8,11,15-16H2,(H,32,35,38)(H,33,37,39).

What are the key properties of N-[6-[4-[5-[[2-(2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

N-[6-[4-[5-[[2-(2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 588.59 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[5-[[2-(2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 74982835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).