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]methyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C53H48F6N14O6S2 — CID 145016466

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]methyl]-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]methyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 145016466) has the molecular formula C53H48F6N14O6S2 and a molecular weight of 1155.18 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]methyl]-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]methyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 145016466
• Molecular Formula: C53H48F6N14O6S2
• Molecular Weight: 1155.18 g/mol
• Exact Mass: 1154.32
• 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]methyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• SMILES: O=C(Cc1cc(Cc2cccnc2CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)s2)cc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
• InChI: InChI=1S/C53H48F6N14O6S2/c54-52(55,56)78-39-14-7-9-32(25-39)28-44(74)62-42-19-17-36(66-68-42)11-2-4-16-49-71-73-51(81-49)65-47(77)31-41-35(10-8-22-61-41)24-33-23-34(27-40(26-33)79-53(57,58)59)29-45(75)63-43-20-18-37(67-69-43)12-1-3-15-48-70-72-50(80-48)64-46(76)30-38-13-5-6-21-60-38/h5-10,13-14,17-23,25-27H,1-4,11-12,15-16,24,28-31H2,(H,62,68,74)(H,63,69,75)(H,64,72,76)(H,65,73,77)
• InChIKey: WVPGAFZPLMEEQV-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 263.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.18
LogP ≤ 5	9.00
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]methyl]-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]methyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 145016466) 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]methyl]-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]methyl]-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]methyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1cc(Cc2cccnc2CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)s2)cc(OC(F)(F)F)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]methyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is WVPGAFZPLMEEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48F6N14O6S2/c54-52(55,56)78-39-14-7-9-32(25-39)28-44(74)62-42-19-17-36(66-68-42)11-2-4-16-49-71-73-51(81-49)65-47(77)31-41-35(10-8-22-61-41)24-33-23-34(27-40(26-33)79-53(57,58)59)29-45(75)63-43-20-18-37(67-69-43)12-1-3-15-48-70-72-50(80-48)64-46(76)30-38-13-5-6-21-60-38/h5-10,13-14,17-23,25-27H,1-4,11-12,15-16,24,28-31H2,(H,62,68,74)(H,63,69,75)(H,64,72,76)(H,65,73,77).

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]methyl]-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]methyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 1155.18 g/mol, XLogP of 9.00, 26 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]methyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 145016466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).