N-[6-[4-[5-[[2-[3-[3-[2-oxo-2-[[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]-5-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C52H46F6N14O6S2 — CID 145016467

About N-[6-[4-[5-[[2-[3-[3-[2-oxo-2-[[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]-5-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[6-[4-[5-[[2-[3-[3-[2-oxo-2-[[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]-5-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 145016467) has the molecular formula C52H46F6N14O6S2 and a molecular weight of 1141.15 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-[3-[3-[2-oxo-2-[[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]-5-(trifluoromethoxy)phenyl]-2-pyridinyl]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-[3-[2-oxo-2-[[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]-5-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 145016467
• Molecular Formula: C52H46F6N14O6S2
• Molecular Weight: 1141.15 g/mol
• Exact Mass: 1140.31
• IUPAC Name: N-[6-[4-[5-[[2-[3-[3-[2-oxo-2-[[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]-5-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• SMILES: O=C(Cc1cc(OC(F)(F)F)cc(-c2cccnc2CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)s2)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
• InChI: InChI=1S/C52H46F6N14O6S2/c53-51(54,55)77-37-13-7-9-31(24-37)26-43(73)61-41-19-17-34(65-67-41)10-2-4-16-48-70-72-50(80-48)64-46(76)30-40-39(14-8-22-60-40)33-23-32(25-38(28-33)78-52(56,57)58)27-44(74)62-42-20-18-35(66-68-42)11-1-3-15-47-69-71-49(79-47)63-45(75)29-36-12-5-6-21-59-36/h5-9,12-14,17-25,28H,1-4,10-11,15-16,26-27,29-30H2,(H,61,67,73)(H,62,68,74)(H,63,71,75)(H,64,72,76)
• InChIKey: ZWLMAONHMYKEQV-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 263.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.15
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-[3-[2-oxo-2-[[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]-5-(trifluoromethoxy)phenyl]-2-pyridinyl]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-[3-[2-oxo-2-[[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]-5-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 145016467) is N-[6-[4-[5-[[2-[3-[3-[2-oxo-2-[[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]-5-(trifluoromethoxy)phenyl]-2-pyridinyl]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-[3-[2-oxo-2-[[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]-5-(trifluoromethoxy)phenyl]-2-pyridinyl]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-[3-[2-oxo-2-[[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]-5-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1cc(OC(F)(F)F)cc(-c2cccnc2CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)s2)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1.

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

The InChIKey is ZWLMAONHMYKEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46F6N14O6S2/c53-51(54,55)77-37-13-7-9-31(24-37)26-43(73)61-41-19-17-34(65-67-41)10-2-4-16-48-70-72-50(80-48)64-46(76)30-40-39(14-8-22-60-40)33-23-32(25-38(28-33)78-52(56,57)58)27-44(74)62-42-20-18-35(66-68-42)11-1-3-15-47-69-71-49(79-47)63-45(75)29-36-12-5-6-21-59-36/h5-9,12-14,17-25,28H,1-4,10-11,15-16,26-27,29-30H2,(H,61,67,73)(H,62,68,74)(H,63,71,75)(H,64,72,76).

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

N-[6-[4-[5-[[2-[3-[3-[2-oxo-2-[[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]-5-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 1141.15 g/mol, XLogP of 9.08, 25 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[5-[[2-[3-[3-[2-oxo-2-[[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]-5-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 145016467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).