N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine

C39H44B2F2N8O4 — CID 171803741

About N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine

N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine (PubChem CID 171803741) has the molecular formula C39H44B2F2N8O4 and a molecular weight of 748.45 g/mol. Its IUPAC name is N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine
• PubChem CID: 171803741
• Molecular Formula: C39H44B2F2N8O4
• Molecular Weight: 748.45 g/mol
• Exact Mass: 748.36
• IUPAC Name: N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine
• SMILES: Cc1c(-c2ccc3nnc(NCc4ccc(B5OC(C)(C)C(C)(C)O5)cc4F)n3c2)ccc2nnc(NCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3F)n12
• InChI: InChI=1S/C39H44B2F2N8O4/c1-23-29(15-17-33-47-49-35(51(23)33)45-21-25-11-14-28(19-31(25)43)41-54-38(6,7)39(8,9)55-41)26-12-16-32-46-48-34(50(32)22-26)44-20-24-10-13-27(18-30(24)42)40-52-36(2,3)37(4,5)53-40/h10-19,22H,20-21H2,1-9H3,(H,44,48)(H,45,49)
• InChIKey: RBNDSOWPHBYDKJ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.45
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine?

The IUPAC name of N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine (CID 171803741) is N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine.

What is the SMILES notation for N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine?

The canonical SMILES for N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine is Cc1c(-c2ccc3nnc(NCc4ccc(B5OC(C)(C)C(C)(C)O5)cc4F)n3c2)ccc2nnc(NCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3F)n12.

What is the InChIKey of N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine?

The InChIKey is RBNDSOWPHBYDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44B2F2N8O4/c1-23-29(15-17-33-47-49-35(51(23)33)45-21-25-11-14-28(19-31(25)43)41-54-38(6,7)39(8,9)55-41)26-12-16-32-46-48-34(50(32)22-26)44-20-24-10-13-27(18-30(24)42)40-52-36(2,3)37(4,5)53-40/h10-19,22H,20-21H2,1-9H3,(H,44,48)(H,45,49).

What are the key properties of N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine?

N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine has a molecular weight of 748.45 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-amine is sourced from PubChem (CID 171803741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).