N-[6-[4-[5-[[2-[3-[(1S)-2-[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]cyclopropyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C55H50F6N14O6S2 — CID 145016468

About N-[6-[4-[5-[[2-[3-[(1S)-2-[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]cyclopropyl]-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-[(1S)-2-[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]cyclopropyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 145016468) has the molecular formula C55H50F6N14O6S2 and a molecular weight of 1181.22 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-[3-[(1S)-2-[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]cyclopropyl]-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-[(1S)-2-[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]cyclopropyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 145016468
• Molecular Formula: C55H50F6N14O6S2
• Molecular Weight: 1181.22 g/mol
• Exact Mass: 1180.34
• IUPAC Name: N-[6-[4-[5-[[2-[3-[(1S)-2-[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]cyclopropyl]-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(C2C[C@@H]2c2cccnc2CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)s2)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
• InChI: InChI=1S/C55H50F6N14O6S2/c56-54(57,58)80-38-13-7-9-32(24-38)26-46(76)64-44-19-17-35(68-70-44)10-2-4-16-51-73-75-53(83-51)67-49(79)31-43-40(14-8-22-63-43)42-30-41(42)34-23-33(25-39(28-34)81-55(59,60)61)27-47(77)65-45-20-18-36(69-71-45)11-1-3-15-50-72-74-52(82-50)66-48(78)29-37-12-5-6-21-62-37/h5-9,12-14,17-25,28,41-42H,1-4,10-11,15-16,26-27,29-31H2,(H,64,70,76)(H,65,71,77)(H,66,74,78)(H,67,75,79)/t41?,42-/m1/s1
• InChIKey: KLANEIRFHKANBZ-FBUHDGFBSA-N
• XLogP: 9.68
• TPSA: 263.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.22
LogP ≤ 5	9.68
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-[(1S)-2-[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]cyclopropyl]-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-[(1S)-2-[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]cyclopropyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 145016468) is N-[6-[4-[5-[[2-[3-[(1S)-2-[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]cyclopropyl]-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-[(1S)-2-[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]cyclopropyl]-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-[(1S)-2-[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]cyclopropyl]-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(C2C[C@@H]2c2cccnc2CC(=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-[(1S)-2-[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]cyclopropyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is KLANEIRFHKANBZ-FBUHDGFBSA-N. The full InChI is InChI=1S/C55H50F6N14O6S2/c56-54(57,58)80-38-13-7-9-32(24-38)26-46(76)64-44-19-17-35(68-70-44)10-2-4-16-51-73-75-53(83-51)67-49(79)31-43-40(14-8-22-63-43)42-30-41(42)34-23-33(25-39(28-34)81-55(59,60)61)27-47(77)65-45-20-18-36(69-71-45)11-1-3-15-50-72-74-52(82-50)66-48(78)29-37-12-5-6-21-62-37/h5-9,12-14,17-25,28,41-42H,1-4,10-11,15-16,26-27,29-31H2,(H,64,70,76)(H,65,71,77)(H,66,74,78)(H,67,75,79)/t41?,42-/m1/s1.

What are the key properties of N-[6-[4-[5-[[2-[3-[(1S)-2-[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]cyclopropyl]-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-[(1S)-2-[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]cyclopropyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 1181.22 g/mol, XLogP of 9.68, 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-[(1S)-2-[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]cyclopropyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 145016468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).