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

C26H26F3N7O4S — CID 155171261

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

N-[5-[4-[6-[[1-hydroxy-2-[3-hydroxy-5-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide (PubChem CID 155171261) has the molecular formula C26H26F3N7O4S and a molecular weight of 589.60 g/mol. Its IUPAC name is N-[5-[4-[6-[[1-hydroxy-2-[3-hydroxy-5-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide.

Molecular Properties

• Compound Name: N-[5-[4-[6-[[1-hydroxy-2-[3-hydroxy-5-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide
• PubChem CID: 155171261
• Molecular Formula: C26H26F3N7O4S
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.17
• IUPAC Name: N-[5-[4-[6-[[1-hydroxy-2-[3-hydroxy-5-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide
• SMILES: O=C(Cc1ccccn1)Nc1nnc(CCCCc2ccc(NC(O)Cc3cc(O)cc(OC(F)(F)F)c3)nn2)s1
• InChI: InChI=1S/C26H26F3N7O4S/c27-26(28,29)40-20-12-16(11-19(37)15-20)13-22(38)31-21-9-8-17(33-34-21)5-1-2-7-24-35-36-25(41-24)32-23(39)14-18-6-3-4-10-30-18/h3-4,6,8-12,15,22,37-38H,1-2,5,7,13-14H2,(H,31,34)(H,32,36,39)
• InChIKey: MHGQGBCDYVWCFE-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 155.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-[4-[6-[[1-hydroxy-2-[3-hydroxy-5-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide (CID 155171261) is N-[5-[4-[6-[[1-hydroxy-2-[3-hydroxy-5-(trifluoromethoxy)phenyl]ethyl]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-[[1-hydroxy-2-[3-hydroxy-5-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide?

The canonical SMILES for N-[5-[4-[6-[[1-hydroxy-2-[3-hydroxy-5-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide is O=C(Cc1ccccn1)Nc1nnc(CCCCc2ccc(NC(O)Cc3cc(O)cc(OC(F)(F)F)c3)nn2)s1.

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

The InChIKey is MHGQGBCDYVWCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O4S/c27-26(28,29)40-20-12-16(11-19(37)15-20)13-22(38)31-21-9-8-17(33-34-21)5-1-2-7-24-35-36-25(41-24)32-23(39)14-18-6-3-4-10-30-18/h3-4,6,8-12,15,22,37-38H,1-2,5,7,13-14H2,(H,31,34)(H,32,36,39).

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

N-[5-[4-[6-[[1-hydroxy-2-[3-hydroxy-5-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide has a molecular weight of 589.60 g/mol, XLogP of 4.05, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[6-[[1-hydroxy-2-[3-hydroxy-5-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 155171261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).