2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]imino-1,3,4-thiadiazolidin-2-yl]acetamide

C23H23F4N7O2S — CID 167281526

About 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]imino-1,3,4-thiadiazolidin-2-yl]acetamide

2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]imino-1,3,4-thiadiazolidin-2-yl]acetamide (PubChem CID 167281526) has the molecular formula C23H23F4N7O2S and a molecular weight of 537.54 g/mol. Its IUPAC name is 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]imino-1,3,4-thiadiazolidin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]imino-1,3,4-thiadiazolidin-2-yl]acetamide
• PubChem CID: 167281526
• Molecular Formula: C23H23F4N7O2S
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.16
• IUPAC Name: 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]imino-1,3,4-thiadiazolidin-2-yl]acetamide
• SMILES: O=C(Cc1cc(OC(F)(F)F)ccc1F)NC1NN/C(=N\C2CCC(c3cc4cc[nH]c4nn3)CC2)S1
• InChI: InChI=1S/C23H23F4N7O2S/c24-17-6-5-16(36-23(25,26)27)9-14(17)11-19(35)30-22-34-33-21(37-22)29-15-3-1-12(2-4-15)18-10-13-7-8-28-20(13)32-31-18/h5-10,12,15,22,34H,1-4,11H2,(H,28,32)(H,29,33)(H,30,35)
• InChIKey: SLYZWNYLCOGGRW-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 116.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]imino-1,3,4-thiadiazolidin-2-yl]acetamide?

The IUPAC name of 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]imino-1,3,4-thiadiazolidin-2-yl]acetamide (CID 167281526) is 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]imino-1,3,4-thiadiazolidin-2-yl]acetamide.

What is the SMILES notation for 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]imino-1,3,4-thiadiazolidin-2-yl]acetamide?

The canonical SMILES for 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]imino-1,3,4-thiadiazolidin-2-yl]acetamide is O=C(Cc1cc(OC(F)(F)F)ccc1F)NC1NN/C(=N\C2CCC(c3cc4cc[nH]c4nn3)CC2)S1.

What is the InChIKey of 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]imino-1,3,4-thiadiazolidin-2-yl]acetamide?

The InChIKey is SLYZWNYLCOGGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N7O2S/c24-17-6-5-16(36-23(25,26)27)9-14(17)11-19(35)30-22-34-33-21(37-22)29-15-3-1-12(2-4-15)18-10-13-7-8-28-20(13)32-31-18/h5-10,12,15,22,34H,1-4,11H2,(H,28,32)(H,29,33)(H,30,35).

What are the key properties of 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]imino-1,3,4-thiadiazolidin-2-yl]acetamide?

2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]imino-1,3,4-thiadiazolidin-2-yl]acetamide has a molecular weight of 537.54 g/mol, XLogP of 3.86, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]imino-1,3,4-thiadiazolidin-2-yl]acetamide is sourced from PubChem (CID 167281526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).