N'-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide

C28H28F2N6O5 — CID 11555957

About N'-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide

N'-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide (PubChem CID 11555957) has the molecular formula C28H28F2N6O5 and a molecular weight of 566.57 g/mol. Its IUPAC name is N'-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide.

Molecular Properties

• Compound Name: N'-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide
• PubChem CID: 11555957
• Molecular Formula: C28H28F2N6O5
• Molecular Weight: 566.57 g/mol
• Exact Mass: 566.21
• IUPAC Name: N'-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide
• SMILES: Cc1c(OCCN2CCOCC2)cn2ncnc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)c12
• InChI: InChI=1S/C28H28F2N6O5/c1-18-24(40-13-10-35-8-11-39-12-9-35)16-36-27(18)28(31-17-32-36)41-23-7-6-21(14-22(23)30)34-26(38)15-25(37)33-20-4-2-19(29)3-5-20/h2-7,14,16-17H,8-13,15H2,1H3,(H,33,37)(H,34,38)
• InChIKey: QTEFLIXPCHNEHB-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 119.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.57
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide?

The IUPAC name of N'-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide (CID 11555957) is N'-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide.

What is the SMILES notation for N'-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide?

The canonical SMILES for N'-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide is Cc1c(OCCN2CCOCC2)cn2ncnc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)c12.

What is the InChIKey of N'-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide?

The InChIKey is QTEFLIXPCHNEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O5/c1-18-24(40-13-10-35-8-11-39-12-9-35)16-36-27(18)28(31-17-32-36)41-23-7-6-21(14-22(23)30)34-26(38)15-25(37)33-20-4-2-19(29)3-5-20/h2-7,14,16-17H,8-13,15H2,1H3,(H,33,37)(H,34,38).

What are the key properties of N'-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide?

N'-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide has a molecular weight of 566.57 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide is sourced from PubChem (CID 11555957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).