5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C59H72B3BrN8O11 — CID 160891159

About 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 160891159) has the molecular formula C59H72B3BrN8O11 and a molecular weight of 1181.61 g/mol. Its IUPAC name is 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 160891159
• Molecular Formula: C59H72B3BrN8O11
• Molecular Weight: 1181.61 g/mol
• Exact Mass: 1180.48
• IUPAC Name: 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.CCOC(=O)c1cncc(Br)c1.NC(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
• InChI: InChI=1S/C25H20N6O.C14H20BNO4.C12H24B2O4.C8H8BrNO2/c26-23(32)19-13-20(16-27-15-19)24-29-25(28-14-17-7-3-1-4-8-17)22-21(11-12-31(22)30-24)18-9-5-2-6-10-18;1-6-18-12(17)10-7-11(9-16-8-10)15-19-13(2,3)14(4,5)20-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-12-8(11)6-3-7(9)5-10-4-6/h1-13,15-16H,14H2,(H2,26,32)(H,28,29,30);7-9H,6H2,1-5H3;1-8H3;3-5H,2H2,1H3
• InChIKey: SOHBWAZQVZXRCB-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 231.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.61
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 160891159) is 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.CCOC(=O)c1cncc(Br)c1.NC(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.

What is the InChIKey of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is SOHBWAZQVZXRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O.C14H20BNO4.C12H24B2O4.C8H8BrNO2/c26-23(32)19-13-20(16-27-15-19)24-29-25(28-14-17-7-3-1-4-8-17)22-21(11-12-31(22)30-24)18-9-5-2-6-10-18;1-6-18-12(17)10-7-11(9-16-8-10)15-19-13(2,3)14(4,5)20-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-12-8(11)6-3-7(9)5-10-4-6/h1-13,15-16H,14H2,(H2,26,32)(H,28,29,30);7-9H,6H2,1-5H3;1-8H3;3-5H,2H2,1H3.

What are the key properties of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1181.61 g/mol, XLogP of 10.00, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 160891159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).