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

C27H24F4N6O3S — CID 74982831

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

2-(4-fluorophenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 74982831) has the molecular formula C27H24F4N6O3S and a molecular weight of 588.59 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 74982831
• Molecular Formula: C27H24F4N6O3S
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.16
• IUPAC Name: 2-(4-fluorophenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccc(F)cc3)s2)nn1
• InChI: InChI=1S/C27H24F4N6O3S/c28-19-10-8-17(9-11-19)15-24(39)33-26-37-36-25(41-26)7-2-1-5-20-12-13-22(35-34-20)32-23(38)16-18-4-3-6-21(14-18)40-27(29,30)31/h3-4,6,8-14H,1-2,5,7,15-16H2,(H,32,35,38)(H,33,37,39)
• InChIKey: VGPLTIRWBIWICN-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 2-(4-fluorophenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(4-fluorophenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 74982831) is 2-(4-fluorophenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccc(F)cc3)s2)nn1.

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

The InChIKey is VGPLTIRWBIWICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N6O3S/c28-19-10-8-17(9-11-19)15-24(39)33-26-37-36-25(41-26)7-2-1-5-20-12-13-22(35-34-20)32-23(38)16-18-4-3-6-21(14-18)40-27(29,30)31/h3-4,6,8-14H,1-2,5,7,15-16H2,(H,32,35,38)(H,33,37,39).

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

2-(4-fluorophenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]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 2-(4-fluorophenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 74982831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).