1-[6-[2-[2-[3-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrazol-4-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine

C44H50FN13O2 — CID 154954870

About 1-[6-[2-[2-[3-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrazol-4-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine

1-[6-[2-[2-[3-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrazol-4-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine (PubChem CID 154954870) has the molecular formula C44H50FN13O2 and a molecular weight of 811.97 g/mol. Its IUPAC name is 1-[6-[2-[2-[3-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrazol-4-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[6-[2-[2-[3-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrazol-4-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine
• PubChem CID: 154954870
• Molecular Formula: C44H50FN13O2
• Molecular Weight: 811.97 g/mol
• Exact Mass: 811.42
• IUPAC Name: 1-[6-[2-[2-[3-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrazol-4-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine
• SMILES: Cc1nn(C)c(C)c1CCOc1cc(Cc2nn(C)cc2CCOc2cc(F)ccc2-c2ccc3nnc(CN(C)C)n3c2)ccc1-c1cn2c(CN(C)C)nnc2cn1
• InChI: InChI=1S/C44H50FN13O2/c1-28-34(29(2)56(8)51-28)16-18-60-39-20-30(9-12-36(39)38-25-58-42(22-46-38)48-50-44(58)27-54(5)6)19-37-32(23-55(7)52-37)15-17-59-40-21-33(45)11-13-35(40)31-10-14-41-47-49-43(26-53(3)4)57(41)24-31/h9-14,20-25H,15-19,26-27H2,1-8H3
• InChIKey: JFQURCUGPZDJSO-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 133.85 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.97
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[2-[3-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrazol-4-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine?

The IUPAC name of 1-[6-[2-[2-[3-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrazol-4-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine (CID 154954870) is 1-[6-[2-[2-[3-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrazol-4-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine.

What is the SMILES notation for 1-[6-[2-[2-[3-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrazol-4-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine?

The canonical SMILES for 1-[6-[2-[2-[3-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrazol-4-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine is Cc1nn(C)c(C)c1CCOc1cc(Cc2nn(C)cc2CCOc2cc(F)ccc2-c2ccc3nnc(CN(C)C)n3c2)ccc1-c1cn2c(CN(C)C)nnc2cn1.

What is the InChIKey of 1-[6-[2-[2-[3-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrazol-4-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine?

The InChIKey is JFQURCUGPZDJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50FN13O2/c1-28-34(29(2)56(8)51-28)16-18-60-39-20-30(9-12-36(39)38-25-58-42(22-46-38)48-50-44(58)27-54(5)6)19-37-32(23-55(7)52-37)15-17-59-40-21-33(45)11-13-35(40)31-10-14-41-47-49-43(26-53(3)4)57(41)24-31/h9-14,20-25H,15-19,26-27H2,1-8H3.

What are the key properties of 1-[6-[2-[2-[3-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrazol-4-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine?

1-[6-[2-[2-[3-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrazol-4-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine has a molecular weight of 811.97 g/mol, XLogP of 5.68, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[2-[3-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrazol-4-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 154954870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).