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

C56H52F6N14O6S2 — CID 145016470

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]methyl]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]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 145016470) has the molecular formula C56H52F6N14O6S2 and a molecular weight of 1195.25 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]methyl]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]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 145016470
• Molecular Formula: C56H52F6N14O6S2
• Molecular Weight: 1195.25 g/mol
• Exact Mass: 1194.35
• 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]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• SMILES: O=C(Cc1cc(CC2C[C@@H]2c2cccnc2CC(=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/C56H52F6N14O6S2/c57-55(58,59)81-40-13-7-9-33(25-40)28-47(77)65-45-19-17-37(69-71-45)10-2-4-16-52-74-76-54(84-52)68-50(80)32-44-42(14-8-22-64-44)43-30-36(43)24-34-23-35(27-41(26-34)82-56(60,61)62)29-48(78)66-46-20-18-38(70-72-46)11-1-3-15-51-73-75-53(83-51)67-49(79)31-39-12-5-6-21-63-39/h5-9,12-14,17-23,25-27,36,43H,1-4,10-11,15-16,24,28-32H2,(H,65,71,77)(H,66,72,78)(H,67,75,79)(H,68,76,80)/t36?,43-/m0/s1
• InChIKey: XKSYQFRJFWDREQ-DWHZGCDXSA-N
• XLogP: 9.76
• TPSA: 263.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.25
LogP ≤ 5	9.76
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]methyl]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]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 145016470) 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]methyl]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]methyl]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]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1cc(CC2C[C@@H]2c2cccnc2CC(=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-[(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]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is XKSYQFRJFWDREQ-DWHZGCDXSA-N. The full InChI is InChI=1S/C56H52F6N14O6S2/c57-55(58,59)81-40-13-7-9-33(25-40)28-47(77)65-45-19-17-37(69-71-45)10-2-4-16-52-74-76-54(84-52)68-50(80)32-44-42(14-8-22-64-44)43-30-36(43)24-34-23-35(27-41(26-34)82-56(60,61)62)29-48(78)66-46-20-18-38(70-72-46)11-1-3-15-51-73-75-53(83-51)67-49(79)31-39-12-5-6-21-63-39/h5-9,12-14,17-23,25-27,36,43H,1-4,10-11,15-16,24,28-32H2,(H,65,71,77)(H,66,72,78)(H,67,75,79)(H,68,76,80)/t36?,43-/m0/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]methyl]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]methyl]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 1195.25 g/mol, XLogP of 9.76, 27 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]methyl]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 145016470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).