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

C26H28F4N8O2 — CID 118621035

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

N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(6-piperidin-4-yl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide (PubChem CID 118621035) has the molecular formula C26H28F4N8O2 and a molecular weight of 560.56 g/mol. Its IUPAC name is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(6-piperidin-4-yl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(6-piperidin-4-yl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide
• PubChem CID: 118621035
• Molecular Formula: C26H28F4N8O2
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.23
• IUPAC Name: N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(6-piperidin-4-yl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide
• SMILES: O=C(NCc1cc(OC(F)(F)F)ccc1F)c1cn(CCCCc2cc3cc(C4CCNCC4)[nH]c3nn2)nn1
• InChI: InChI=1S/C26H28F4N8O2/c27-21-5-4-20(40-26(28,29)30)12-18(21)14-32-25(39)23-15-38(37-35-23)10-2-1-3-19-11-17-13-22(33-24(17)36-34-19)16-6-8-31-9-7-16/h4-5,11-13,15-16,31H,1-3,6-10,14H2,(H,32,39)(H,33,36)
• InChIKey: GEZUSRAJBGTEJC-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 122.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
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-piperidin-4-yl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide?

The IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(6-piperidin-4-yl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide (CID 118621035) is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(6-piperidin-4-yl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide.

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

The canonical SMILES for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(6-piperidin-4-yl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide is O=C(NCc1cc(OC(F)(F)F)ccc1F)c1cn(CCCCc2cc3cc(C4CCNCC4)[nH]c3nn2)nn1.

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

The InChIKey is GEZUSRAJBGTEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N8O2/c27-21-5-4-20(40-26(28,29)30)12-18(21)14-32-25(39)23-15-38(37-35-23)10-2-1-3-19-11-17-13-22(33-24(17)36-34-19)16-6-8-31-9-7-16/h4-5,11-13,15-16,31H,1-3,6-10,14H2,(H,32,39)(H,33,36).

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

N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(6-piperidin-4-yl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide has a molecular weight of 560.56 g/mol, XLogP of 4.01, 10 rotatable bonds, 3 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-piperidin-4-yl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide is sourced from PubChem (CID 118621035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).