N'-[4-[6-[2-(dimethylamino)ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide

C26H26F2N6O4 — CID 11620642

About N'-[4-[6-[2-(dimethylamino)ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide

N'-[4-[6-[2-(dimethylamino)ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide (PubChem CID 11620642) has the molecular formula C26H26F2N6O4 and a molecular weight of 524.53 g/mol. Its IUPAC name is N'-[4-[6-[2-(dimethylamino)ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide.

Molecular Properties

• Compound Name: N'-[4-[6-[2-(dimethylamino)ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide
• PubChem CID: 11620642
• Molecular Formula: C26H26F2N6O4
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.20
• IUPAC Name: N'-[4-[6-[2-(dimethylamino)ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide
• SMILES: Cc1c(OCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)c12
• InChI: InChI=1S/C26H26F2N6O4/c1-16-22(37-11-10-33(2)3)14-34-25(16)26(29-15-30-34)38-21-9-8-19(12-20(21)28)32-24(36)13-23(35)31-18-6-4-17(27)5-7-18/h4-9,12,14-15H,10-11,13H2,1-3H3,(H,31,35)(H,32,36)
• InChIKey: HWOXQSUVADVKLF-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[6-[2-(dimethylamino)ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide?

The IUPAC name of N'-[4-[6-[2-(dimethylamino)ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide (CID 11620642) is N'-[4-[6-[2-(dimethylamino)ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide.

What is the SMILES notation for N'-[4-[6-[2-(dimethylamino)ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide?

The canonical SMILES for N'-[4-[6-[2-(dimethylamino)ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide is Cc1c(OCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)c12.

What is the InChIKey of N'-[4-[6-[2-(dimethylamino)ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide?

The InChIKey is HWOXQSUVADVKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O4/c1-16-22(37-11-10-33(2)3)14-34-25(16)26(29-15-30-34)38-21-9-8-19(12-20(21)28)32-24(36)13-23(35)31-18-6-4-17(27)5-7-18/h4-9,12,14-15H,10-11,13H2,1-3H3,(H,31,35)(H,32,36).

What are the key properties of N'-[4-[6-[2-(dimethylamino)ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide?

N'-[4-[6-[2-(dimethylamino)ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide has a molecular weight of 524.53 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[6-[2-(dimethylamino)ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide is sourced from PubChem (CID 11620642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).