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

C27H23F5N6O3S — CID 71577518

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

N-[6-[4-[5-[[2-(3,5-difluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 71577518) has the molecular formula C27H23F5N6O3S and a molecular weight of 606.58 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-(3,5-difluorophenyl)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-(3,5-difluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 71577518
• Molecular Formula: C27H23F5N6O3S
• Molecular Weight: 606.58 g/mol
• Exact Mass: 606.15
• IUPAC Name: N-[6-[4-[5-[[2-(3,5-difluorophenyl)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)Cc3cc(F)cc(F)c3)s2)nn1
• InChI: InChI=1S/C27H23F5N6O3S/c28-18-10-17(11-19(29)15-18)14-24(40)34-26-38-37-25(42-26)7-2-1-5-20-8-9-22(36-35-20)33-23(39)13-16-4-3-6-21(12-16)41-27(30,31)32/h3-4,6,8-12,15H,1-2,5,7,13-14H2,(H,33,36,39)(H,34,38,40)
• InChIKey: HHLUIUZVGQITDO-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.58
LogP ≤ 5	5.43
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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 71577518) is N-[6-[4-[5-[[2-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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)Cc3cc(F)cc(F)c3)s2)nn1.

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

The InChIKey is HHLUIUZVGQITDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N6O3S/c28-18-10-17(11-19(29)15-18)14-24(40)34-26-38-37-25(42-26)7-2-1-5-20-8-9-22(36-35-20)33-23(39)13-16-4-3-6-21(12-16)41-27(30,31)32/h3-4,6,8-12,15H,1-2,5,7,13-14H2,(H,33,36,39)(H,34,38,40).

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

N-[6-[4-[5-[[2-(3,5-difluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 606.58 g/mol, XLogP of 5.43, 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-(3,5-difluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 71577518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).