N-[[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

C27H28F2N6O4 — CID 11678254

About N-[[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

N-[[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 11678254) has the molecular formula C27H28F2N6O4 and a molecular weight of 538.56 g/mol. Its IUPAC name is N-[[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 11678254
• Molecular Formula: C27H28F2N6O4
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.21
• IUPAC Name: N-[[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
• SMILES: Cc1c(OCCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12
• InChI: InChI=1S/C27H28F2N6O4/c1-17-23(38-12-4-11-34(2)3)15-35-25(17)26(30-16-31-35)39-22-10-9-20(14-21(22)29)32-27(37)33-24(36)13-18-5-7-19(28)8-6-18/h5-10,14-16H,4,11-13H2,1-3H3,(H2,32,33,36,37)
• InChIKey: LTJJQWUFSHDXIN-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
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-[[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 11678254) is N-[[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

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

The canonical SMILES for N-[[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is Cc1c(OCCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12.

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

The InChIKey is LTJJQWUFSHDXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O4/c1-17-23(38-12-4-11-34(2)3)15-35-25(17)26(30-16-31-35)39-22-10-9-20(14-21(22)29)32-27(37)33-24(36)13-18-5-7-19(28)8-6-18/h5-10,14-16H,4,11-13H2,1-3H3,(H2,32,33,36,37).

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

N-[[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 538.56 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 11678254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).