4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[[5-[2-[2-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-fluorophenoxy]ethyl]-4-methyltriazol-1-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]benzonitrilium

C45H50FN14O2+ — CID 163471474

About 4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[[5-[2-[2-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-fluorophenoxy]ethyl]-4-methyltriazol-1-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]benzonitrilium

4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[[5-[2-[2-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-fluorophenoxy]ethyl]-4-methyltriazol-1-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]benzonitrilium (PubChem CID 163471474) has the molecular formula C45H50FN14O2+ and a molecular weight of 837.99 g/mol. Its IUPAC name is 4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[[5-[2-[2-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-fluorophenoxy]ethyl]-4-methyltriazol-1-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]benzonitrilium.

Molecular Properties

• Compound Name: 4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[[5-[2-[2-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-fluorophenoxy]ethyl]-4-methyltriazol-1-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]benzonitrilium
• PubChem CID: 163471474
• Molecular Formula: C45H50FN14O2+
• Molecular Weight: 837.99 g/mol
• Exact Mass: 837.42
• IUPAC Name: 4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[[5-[2-[2-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-fluorophenoxy]ethyl]-4-methyltriazol-1-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]benzonitrilium
• SMILES: Cc1nn(C)c(C)c1CCOc1cc(C#[N+]Cn2nnc(C)c2CCOc2cc(F)ccc2-c2ccc3nnc(CN(C)C)n3c2)ccc1-c1ccc2nnc(CN(C)C)n2c1
• InChI: InChI=1S/C45H50FN14O2/c1-29-36(31(3)57(8)53-29)17-19-61-40-21-32(9-13-37(40)33-10-15-42-49-51-44(26-55(4)5)58(42)24-33)23-47-28-60-39(30(2)48-54-60)18-20-62-41-22-35(46)12-14-38(41)34-11-16-43-50-52-45(27-56(6)7)59(43)25-34/h9-16,21-22,24-25H,17-20,26-28H2,1-8H3/q+1
• InChIKey: UBMQTRLSZANQCI-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 138.21 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.99
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[[5-[2-[2-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-fluorophenoxy]ethyl]-4-methyltriazol-1-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]benzonitrilium?

The IUPAC name of 4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[[5-[2-[2-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-fluorophenoxy]ethyl]-4-methyltriazol-1-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]benzonitrilium (CID 163471474) is 4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[[5-[2-[2-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-fluorophenoxy]ethyl]-4-methyltriazol-1-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]benzonitrilium.

What is the SMILES notation for 4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[[5-[2-[2-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-fluorophenoxy]ethyl]-4-methyltriazol-1-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]benzonitrilium?

The canonical SMILES for 4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[[5-[2-[2-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-fluorophenoxy]ethyl]-4-methyltriazol-1-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]benzonitrilium is Cc1nn(C)c(C)c1CCOc1cc(C#[N+]Cn2nnc(C)c2CCOc2cc(F)ccc2-c2ccc3nnc(CN(C)C)n3c2)ccc1-c1ccc2nnc(CN(C)C)n2c1.

What is the InChIKey of 4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[[5-[2-[2-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-fluorophenoxy]ethyl]-4-methyltriazol-1-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]benzonitrilium?

The InChIKey is UBMQTRLSZANQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50FN14O2/c1-29-36(31(3)57(8)53-29)17-19-61-40-21-32(9-13-37(40)33-10-15-42-49-51-44(26-55(4)5)58(42)24-33)23-47-28-60-39(30(2)48-54-60)18-20-62-41-22-35(46)12-14-38(41)34-11-16-43-50-52-45(27-56(6)7)59(43)25-34/h9-16,21-22,24-25H,17-20,26-28H2,1-8H3/q+1.

What are the key properties of 4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[[5-[2-[2-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-fluorophenoxy]ethyl]-4-methyltriazol-1-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]benzonitrilium?

4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[[5-[2-[2-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-fluorophenoxy]ethyl]-4-methyltriazol-1-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]benzonitrilium has a molecular weight of 837.99 g/mol, XLogP of 6.20, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[[5-[2-[2-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-fluorophenoxy]ethyl]-4-methyltriazol-1-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]benzonitrilium is sourced from PubChem (CID 163471474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).