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

C27H26F3N7O4S — CID 90165791

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

N-[5-[4-[6-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide (PubChem CID 90165791) has the molecular formula C27H26F3N7O4S and a molecular weight of 601.61 g/mol. Its IUPAC name is N-[5-[4-[6-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide.

Molecular Properties

• Compound Name: N-[5-[4-[6-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide
• PubChem CID: 90165791
• Molecular Formula: C27H26F3N7O4S
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.17
• IUPAC Name: N-[5-[4-[6-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide
• SMILES: COc1ccc(OC(F)(F)F)cc1CC(=O)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
• InChI: InChI=1S/C27H26F3N7O4S/c1-40-21-11-10-20(41-27(28,29)30)14-17(21)15-23(38)32-22-12-9-18(34-35-22)6-2-3-8-25-36-37-26(42-25)33-24(39)16-19-7-4-5-13-31-19/h4-5,7,9-14H,2-3,6,8,15-16H2,1H3,(H,32,35,38)(H,33,37,39)
• InChIKey: ZDIISWUXPDGWSE-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 141.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[4-[6-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide (CID 90165791) is N-[5-[4-[6-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide.

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

The canonical SMILES for N-[5-[4-[6-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide is COc1ccc(OC(F)(F)F)cc1CC(=O)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1.

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

The InChIKey is ZDIISWUXPDGWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O4S/c1-40-21-11-10-20(41-27(28,29)30)14-17(21)15-23(38)32-22-12-9-18(34-35-22)6-2-3-8-25-36-37-26(42-25)33-24(39)16-19-7-4-5-13-31-19/h4-5,7,9-14H,2-3,6,8,15-16H2,1H3,(H,32,35,38)(H,33,37,39).

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

N-[5-[4-[6-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide has a molecular weight of 601.61 g/mol, XLogP of 4.56, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[6-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 90165791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).