N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)azetidin-3-yl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]triazole-4-carboxamide

C30H30F7N7O3 — CID 158270672

About N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)azetidin-3-yl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]triazole-4-carboxamide

N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)azetidin-3-yl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 158270672) has the molecular formula C30H30F7N7O3 and a molecular weight of 669.60 g/mol. Its IUPAC name is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)azetidin-3-yl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)azetidin-3-yl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]triazole-4-carboxamide
• PubChem CID: 158270672
• Molecular Formula: C30H30F7N7O3
• Molecular Weight: 669.60 g/mol
• Exact Mass: 669.23
• IUPAC Name: N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)azetidin-3-yl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]triazole-4-carboxamide
• SMILES: CC(C)(C(=O)N1CC(C2=Cc3cc(CCCCn4cc(C(=O)NCc5cc(OC(F)(F)F)ccc5F)nn4)nnc3C2)C1)C(F)(F)F
• InChI: InChI=1S/C30H30F7N7O3/c1-28(2,29(32,33)34)27(46)43-14-20(15-43)17-9-18-10-21(39-40-24(18)12-17)5-3-4-8-44-16-25(41-42-44)26(45)38-13-19-11-22(6-7-23(19)31)47-30(35,36)37/h6-7,9-11,16,20H,3-5,8,12-15H2,1-2H3,(H,38,45)
• InChIKey: GIZIUUMSRIQTEY-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.60
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)azetidin-3-yl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)azetidin-3-yl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 158270672) is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)azetidin-3-yl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)azetidin-3-yl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)azetidin-3-yl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]triazole-4-carboxamide is CC(C)(C(=O)N1CC(C2=Cc3cc(CCCCn4cc(C(=O)NCc5cc(OC(F)(F)F)ccc5F)nn4)nnc3C2)C1)C(F)(F)F.

What is the InChIKey of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)azetidin-3-yl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]triazole-4-carboxamide?

The InChIKey is GIZIUUMSRIQTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F7N7O3/c1-28(2,29(32,33)34)27(46)43-14-20(15-43)17-9-18-10-21(39-40-24(18)12-17)5-3-4-8-44-16-25(41-42-44)26(45)38-13-19-11-22(6-7-23(19)31)47-30(35,36)37/h6-7,9-11,16,20H,3-5,8,12-15H2,1-2H3,(H,38,45).

What are the key properties of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)azetidin-3-yl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]triazole-4-carboxamide?

N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)azetidin-3-yl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 669.60 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)azetidin-3-yl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 158270672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).