1-N'-[2-fluoro-4-[6-(2-hydroxybutoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C28H27F2N5O5 — CID 78426456

About 1-N'-[2-fluoro-4-[6-(2-hydroxybutoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[2-fluoro-4-[6-(2-hydroxybutoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 78426456) has the molecular formula C28H27F2N5O5 and a molecular weight of 551.55 g/mol. Its IUPAC name is 1-N'-[2-fluoro-4-[6-(2-hydroxybutoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[2-fluoro-4-[6-(2-hydroxybutoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 78426456
• Molecular Formula: C28H27F2N5O5
• Molecular Weight: 551.55 g/mol
• Exact Mass: 551.20
• IUPAC Name: 1-N'-[2-fluoro-4-[6-(2-hydroxybutoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CCC(O)COc1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c(F)c3)c2c1C
• InChI: InChI=1S/C28H27F2N5O5/c1-3-19(36)14-39-23-13-35-24(16(23)2)25(31-15-32-35)40-20-8-9-22(21(30)12-20)34-27(38)28(10-11-28)26(37)33-18-6-4-17(29)5-7-18/h4-9,12-13,15,19,36H,3,10-11,14H2,1-2H3,(H,33,37)(H,34,38)
• InChIKey: XWOCUIKPZHMMEY-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 127.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.55
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
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 1-N'-[2-fluoro-4-[6-(2-hydroxybutoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[2-fluoro-4-[6-(2-hydroxybutoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 78426456) is 1-N'-[2-fluoro-4-[6-(2-hydroxybutoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[2-fluoro-4-[6-(2-hydroxybutoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[2-fluoro-4-[6-(2-hydroxybutoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CCC(O)COc1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c(F)c3)c2c1C.

What is the InChIKey of 1-N'-[2-fluoro-4-[6-(2-hydroxybutoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is XWOCUIKPZHMMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O5/c1-3-19(36)14-39-23-13-35-24(16(23)2)25(31-15-32-35)40-20-8-9-22(21(30)12-20)34-27(38)28(10-11-28)26(37)33-18-6-4-17(29)5-7-18/h4-9,12-13,15,19,36H,3,10-11,14H2,1-2H3,(H,33,37)(H,34,38).

What are the key properties of 1-N'-[2-fluoro-4-[6-(2-hydroxybutoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[2-fluoro-4-[6-(2-hydroxybutoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 551.55 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[2-fluoro-4-[6-(2-hydroxybutoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 78426456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).