1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide

C26H24F4N8O3 — CID 118646454

About 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide

1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide (PubChem CID 118646454) has the molecular formula C26H24F4N8O3 and a molecular weight of 572.52 g/mol. Its IUPAC name is 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
• PubChem CID: 118646454
• Molecular Formula: C26H24F4N8O3
• Molecular Weight: 572.52 g/mol
• Exact Mass: 572.19
• IUPAC Name: 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
• SMILES: O=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1ccc(CCCCn2cc(C(=O)NCc3cccnc3)nn2)nn1
• InChI: InChI=1S/C26H24F4N8O3/c27-21-8-7-20(41-26(28,29)30)12-18(21)13-24(39)33-23-9-6-19(34-36-23)5-1-2-11-38-16-22(35-37-38)25(40)32-15-17-4-3-10-31-14-17/h3-4,6-10,12,14,16H,1-2,5,11,13,15H2,(H,32,40)(H,33,36,39)
• InChIKey: GTZOFVGYWPXHOG-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.52
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide (CID 118646454) is 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?

The canonical SMILES for 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide is O=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1ccc(CCCCn2cc(C(=O)NCc3cccnc3)nn2)nn1.

What is the InChIKey of 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?

The InChIKey is GTZOFVGYWPXHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N8O3/c27-21-8-7-20(41-26(28,29)30)12-18(21)13-24(39)33-23-9-6-19(34-36-23)5-1-2-11-38-16-22(35-37-38)25(40)32-15-17-4-3-10-31-14-17/h3-4,6-10,12,14,16H,1-2,5,11,13,15H2,(H,32,40)(H,33,36,39).

What are the key properties of 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?

1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide has a molecular weight of 572.52 g/mol, XLogP of 3.63, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 118646454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).