N-[6-[4-[4-(4-hydroxybutanoyl)triazol-1-yl]butyl]pyridazin-3-yl]-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide

C28H28F3N7O4 — CID 159455395

About N-[6-[4-[4-(4-hydroxybutanoyl)triazol-1-yl]butyl]pyridazin-3-yl]-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide

N-[6-[4-[4-(4-hydroxybutanoyl)triazol-1-yl]butyl]pyridazin-3-yl]-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide (PubChem CID 159455395) has the molecular formula C28H28F3N7O4 and a molecular weight of 583.57 g/mol. Its IUPAC name is N-[6-[4-[4-(4-hydroxybutanoyl)triazol-1-yl]butyl]pyridazin-3-yl]-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[6-[4-[4-(4-hydroxybutanoyl)triazol-1-yl]butyl]pyridazin-3-yl]-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide
• PubChem CID: 159455395
• Molecular Formula: C28H28F3N7O4
• Molecular Weight: 583.57 g/mol
• Exact Mass: 583.22
• IUPAC Name: N-[6-[4-[4-(4-hydroxybutanoyl)triazol-1-yl]butyl]pyridazin-3-yl]-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide
• SMILES: O=C(Cc1cc(-c2cccc(OC(F)(F)F)c2)ccn1)Nc1ccc(CCCCn2cc(C(=O)CCCO)nn2)nn1
• InChI: InChI=1S/C28H28F3N7O4/c29-28(30,31)42-23-7-3-5-19(16-23)20-11-12-32-22(15-20)17-27(41)33-26-10-9-21(34-36-26)6-1-2-13-38-18-24(35-37-38)25(40)8-4-14-39/h3,5,7,9-12,15-16,18,39H,1-2,4,6,8,13-14,17H2,(H,33,36,41)
• InChIKey: PVQFWWYIVCWLDW-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 145.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.57
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[4-(4-hydroxybutanoyl)triazol-1-yl]butyl]pyridazin-3-yl]-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide?

The IUPAC name of N-[6-[4-[4-(4-hydroxybutanoyl)triazol-1-yl]butyl]pyridazin-3-yl]-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide (CID 159455395) is N-[6-[4-[4-(4-hydroxybutanoyl)triazol-1-yl]butyl]pyridazin-3-yl]-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[6-[4-[4-(4-hydroxybutanoyl)triazol-1-yl]butyl]pyridazin-3-yl]-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide?

The canonical SMILES for N-[6-[4-[4-(4-hydroxybutanoyl)triazol-1-yl]butyl]pyridazin-3-yl]-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide is O=C(Cc1cc(-c2cccc(OC(F)(F)F)c2)ccn1)Nc1ccc(CCCCn2cc(C(=O)CCCO)nn2)nn1.

What is the InChIKey of N-[6-[4-[4-(4-hydroxybutanoyl)triazol-1-yl]butyl]pyridazin-3-yl]-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide?

The InChIKey is PVQFWWYIVCWLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O4/c29-28(30,31)42-23-7-3-5-19(16-23)20-11-12-32-22(15-20)17-27(41)33-26-10-9-21(34-36-26)6-1-2-13-38-18-24(35-37-38)25(40)8-4-14-39/h3,5,7,9-12,15-16,18,39H,1-2,4,6,8,13-14,17H2,(H,33,36,41).

What are the key properties of N-[6-[4-[4-(4-hydroxybutanoyl)triazol-1-yl]butyl]pyridazin-3-yl]-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide?

N-[6-[4-[4-(4-hydroxybutanoyl)triazol-1-yl]butyl]pyridazin-3-yl]-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide has a molecular weight of 583.57 g/mol, XLogP of 4.19, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[4-(4-hydroxybutanoyl)triazol-1-yl]butyl]pyridazin-3-yl]-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 159455395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).