N-(pyridin-2-ylmethyl)-5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

C26H24F3N7O3S — CID 118646596

About N-(pyridin-2-ylmethyl)-5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

N-(pyridin-2-ylmethyl)-5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118646596) has the molecular formula C26H24F3N7O3S and a molecular weight of 571.59 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(pyridin-2-ylmethyl)-5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 118646596
• Molecular Formula: C26H24F3N7O3S
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.16
• IUPAC Name: N-(pyridin-2-ylmethyl)-5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(C(=O)NCc3ccccn3)s2)nn1
• InChI: InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)32-21-12-11-18(33-34-21)7-1-2-10-23-35-36-25(40-23)24(38)31-16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,38)(H,32,34,37)
• InChIKey: LWSLZGLFNPEEGB-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 131.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(pyridin-2-ylmethyl)-5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (CID 118646596) is N-(pyridin-2-ylmethyl)-5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-(pyridin-2-ylmethyl)-5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(C(=O)NCc3ccccn3)s2)nn1.

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

The InChIKey is LWSLZGLFNPEEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)32-21-12-11-18(33-34-21)7-1-2-10-23-35-36-25(40-23)24(38)31-16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,38)(H,32,34,37).

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

N-(pyridin-2-ylmethyl)-5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 571.59 g/mol, XLogP of 4.30, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(pyridin-2-ylmethyl)-5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118646596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).