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

C27H23F2N5O5 — CID 78426322

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

1-N'-[2-fluoro-4-[5-methyl-6-(2-oxopropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 78426322) has the molecular formula C27H23F2N5O5 and a molecular weight of 535.51 g/mol. Its IUPAC name is 1-N'-[2-fluoro-4-[5-methyl-6-(2-oxopropoxy)pyrrolo[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-[5-methyl-6-(2-oxopropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 78426322
• Molecular Formula: C27H23F2N5O5
• Molecular Weight: 535.51 g/mol
• Exact Mass: 535.17
• IUPAC Name: 1-N'-[2-fluoro-4-[5-methyl-6-(2-oxopropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CC(=O)COc1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c(F)c3)c2c1C
• InChI: InChI=1S/C27H23F2N5O5/c1-15(35)13-38-22-12-34-23(16(22)2)24(30-14-31-34)39-19-7-8-21(20(29)11-19)33-26(37)27(9-10-27)25(36)32-18-5-3-17(28)4-6-18/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,32,36)(H,33,37)
• InChIKey: JMSJAYGFWSZDJL-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.51
LogP ≤ 5	4.43
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 1-N'-[2-fluoro-4-[5-methyl-6-(2-oxopropoxy)pyrrolo[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-[5-methyl-6-(2-oxopropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 78426322) is 1-N'-[2-fluoro-4-[5-methyl-6-(2-oxopropoxy)pyrrolo[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-[5-methyl-6-(2-oxopropoxy)pyrrolo[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-[5-methyl-6-(2-oxopropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CC(=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-[5-methyl-6-(2-oxopropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is JMSJAYGFWSZDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O5/c1-15(35)13-38-22-12-34-23(16(22)2)24(30-14-31-34)39-19-7-8-21(20(29)11-19)33-26(37)27(9-10-27)25(36)32-18-5-3-17(28)4-6-18/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,32,36)(H,33,37).

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

1-N'-[2-fluoro-4-[5-methyl-6-(2-oxopropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 535.51 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[2-fluoro-4-[5-methyl-6-(2-oxopropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 78426322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).