1-N'-[2-fluoro-4-[5-methyl-6-(3-methylsulfonylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C28H27F2N5O6S — CID 78426734

About 1-N'-[2-fluoro-4-[5-methyl-6-(3-methylsulfonylpropoxy)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-(3-methylsulfonylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 78426734) has the molecular formula C28H27F2N5O6S and a molecular weight of 599.62 g/mol. Its IUPAC name is 1-N'-[2-fluoro-4-[5-methyl-6-(3-methylsulfonylpropoxy)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-(3-methylsulfonylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 78426734
• Molecular Formula: C28H27F2N5O6S
• Molecular Weight: 599.62 g/mol
• Exact Mass: 599.17
• IUPAC Name: 1-N'-[2-fluoro-4-[5-methyl-6-(3-methylsulfonylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: Cc1c(OCCCS(C)(=O)=O)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c(F)c3)c12
• InChI: InChI=1S/C28H27F2N5O6S/c1-17-23(40-12-3-13-42(2,38)39)15-35-24(17)25(31-16-32-35)41-20-8-9-22(21(30)14-20)34-27(37)28(10-11-28)26(36)33-19-6-4-18(29)5-7-19/h4-9,14-16H,3,10-13H2,1-2H3,(H,33,36)(H,34,37)
• InChIKey: JBZVHJBOHXKYEV-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 140.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methylsulfonylpropoxy)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-(3-methylsulfonylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 78426734) is 1-N'-[2-fluoro-4-[5-methyl-6-(3-methylsulfonylpropoxy)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-(3-methylsulfonylpropoxy)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-(3-methylsulfonylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is Cc1c(OCCCS(C)(=O)=O)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-[5-methyl-6-(3-methylsulfonylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is JBZVHJBOHXKYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O6S/c1-17-23(40-12-3-13-42(2,38)39)15-35-24(17)25(31-16-32-35)41-20-8-9-22(21(30)14-20)34-27(37)28(10-11-28)26(36)33-19-6-4-18(29)5-7-19/h4-9,14-16H,3,10-13H2,1-2H3,(H,33,36)(H,34,37).

What are the key properties of 1-N'-[2-fluoro-4-[5-methyl-6-(3-methylsulfonylpropoxy)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-(3-methylsulfonylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 599.62 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[2-fluoro-4-[5-methyl-6-(3-methylsulfonylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 78426734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).