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

C26H23F2N5O5 — CID 78426599

About 1-N'-[2-fluoro-4-[6-(2-hydroxyethoxy)-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-hydroxyethoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 78426599) has the molecular formula C26H23F2N5O5 and a molecular weight of 523.50 g/mol. Its IUPAC name is 1-N'-[2-fluoro-4-[6-(2-hydroxyethoxy)-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-hydroxyethoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 78426599
• Molecular Formula: C26H23F2N5O5
• Molecular Weight: 523.50 g/mol
• Exact Mass: 523.17
• IUPAC Name: 1-N'-[2-fluoro-4-[6-(2-hydroxyethoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: Cc1c(OCCO)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c(F)c3)c12
• InChI: InChI=1S/C26H23F2N5O5/c1-15-21(37-11-10-34)13-33-22(15)23(29-14-30-33)38-18-6-7-20(19(28)12-18)32-25(36)26(8-9-26)24(35)31-17-4-2-16(27)3-5-17/h2-7,12-14,34H,8-11H2,1H3,(H,31,35)(H,32,36)
• InChIKey: JZHKDZOJWYHSLJ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 127.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	3.84
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-hydroxyethoxy)-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-hydroxyethoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 78426599) is 1-N'-[2-fluoro-4-[6-(2-hydroxyethoxy)-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-hydroxyethoxy)-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-hydroxyethoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is Cc1c(OCCO)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c(F)c3)c12.

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

The InChIKey is JZHKDZOJWYHSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O5/c1-15-21(37-11-10-34)13-33-22(15)23(29-14-30-33)38-18-6-7-20(19(28)12-18)32-25(36)26(8-9-26)24(35)31-17-4-2-16(27)3-5-17/h2-7,12-14,34H,8-11H2,1H3,(H,31,35)(H,32,36).

What are the key properties of 1-N'-[2-fluoro-4-[6-(2-hydroxyethoxy)-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-hydroxyethoxy)-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 523.50 g/mol, XLogP of 3.84, 9 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-hydroxyethoxy)-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 78426599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).