N-[4-[2-[5-(tert-butylsulfamoyl)-3-pyridinyl]-5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methylbutan-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide

C43H53BN10O7S2 — CID 144706554

About N-[4-[2-[5-(tert-butylsulfamoyl)-3-pyridinyl]-5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methylbutan-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide

N-[4-[2-[5-(tert-butylsulfamoyl)-3-pyridinyl]-5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methylbutan-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide (PubChem CID 144706554) has the molecular formula C43H53BN10O7S2 and a molecular weight of 896.91 g/mol. Its IUPAC name is N-[4-[2-[5-(tert-butylsulfamoyl)-3-pyridinyl]-5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methylbutan-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[5-(tert-butylsulfamoyl)-3-pyridinyl]-5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methylbutan-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide
• PubChem CID: 144706554
• Molecular Formula: C43H53BN10O7S2
• Molecular Weight: 896.91 g/mol
• Exact Mass: 896.36
• IUPAC Name: N-[4-[2-[5-(tert-butylsulfamoyl)-3-pyridinyl]-5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methylbutan-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide
• SMILES: CC(C)(C)NS(=O)(=O)c1cncc(-c2nc(NCCOc3cnccn3)c3c(-c4ccccc4)c(CCC(C)(C)NS(=O)(=O)c4cncc(B5OC(C)(C)C(C)(C)O5)c4)cn3n2)c1
• InChI: InChI=1S/C43H53BN10O7S2/c1-40(2,3)52-62(55,56)33-21-31(23-46-25-33)38-50-39(49-19-20-59-35-27-45-17-18-48-35)37-36(29-13-11-10-12-14-29)30(28-54(37)51-38)15-16-41(4,5)53-63(57,58)34-22-32(24-47-26-34)44-60-42(6,7)43(8,9)61-44/h10-14,17-18,21-28,52-53H,15-16,19-20H2,1-9H3,(H,49,50,51)
• InChIKey: ITYNSDJJKDKQGV-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 213.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.91
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-(tert-butylsulfamoyl)-3-pyridinyl]-5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methylbutan-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide?

The IUPAC name of N-[4-[2-[5-(tert-butylsulfamoyl)-3-pyridinyl]-5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methylbutan-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide (CID 144706554) is N-[4-[2-[5-(tert-butylsulfamoyl)-3-pyridinyl]-5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methylbutan-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide.

What is the SMILES notation for N-[4-[2-[5-(tert-butylsulfamoyl)-3-pyridinyl]-5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methylbutan-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide?

The canonical SMILES for N-[4-[2-[5-(tert-butylsulfamoyl)-3-pyridinyl]-5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methylbutan-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide is CC(C)(C)NS(=O)(=O)c1cncc(-c2nc(NCCOc3cnccn3)c3c(-c4ccccc4)c(CCC(C)(C)NS(=O)(=O)c4cncc(B5OC(C)(C)C(C)(C)O5)c4)cn3n2)c1.

What is the InChIKey of N-[4-[2-[5-(tert-butylsulfamoyl)-3-pyridinyl]-5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methylbutan-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide?

The InChIKey is ITYNSDJJKDKQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53BN10O7S2/c1-40(2,3)52-62(55,56)33-21-31(23-46-25-33)38-50-39(49-19-20-59-35-27-45-17-18-48-35)37-36(29-13-11-10-12-14-29)30(28-54(37)51-38)15-16-41(4,5)53-63(57,58)34-22-32(24-47-26-34)44-60-42(6,7)43(8,9)61-44/h10-14,17-18,21-28,52-53H,15-16,19-20H2,1-9H3,(H,49,50,51).

What are the key properties of N-[4-[2-[5-(tert-butylsulfamoyl)-3-pyridinyl]-5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methylbutan-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide?

N-[4-[2-[5-(tert-butylsulfamoyl)-3-pyridinyl]-5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methylbutan-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide has a molecular weight of 896.91 g/mol, XLogP of 5.20, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[5-(tert-butylsulfamoyl)-3-pyridinyl]-5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methylbutan-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 144706554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).