5-[2-[[5-[6-[4-(5-fluoro-1H-pyrazol-4-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]triazolo[1,5-a]pyridin-2-ium-5-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol

C45H51FN15O2+ — CID 170256714

About 5-[2-[[5-[6-[4-(5-fluoro-1H-pyrazol-4-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]triazolo[1,5-a]pyridin-2-ium-5-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol

5-[2-[[5-[6-[4-(5-fluoro-1H-pyrazol-4-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]triazolo[1,5-a]pyridin-2-ium-5-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol (PubChem CID 170256714) has the molecular formula C45H51FN15O2+ and a molecular weight of 853.00 g/mol. Its IUPAC name is 5-[2-[[5-[6-[4-(5-fluoro-1H-pyrazol-4-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]triazolo[1,5-a]pyridin-2-ium-5-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol.

Molecular Properties

• Compound Name: 5-[2-[[5-[6-[4-(5-fluoro-1H-pyrazol-4-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]triazolo[1,5-a]pyridin-2-ium-5-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
• PubChem CID: 170256714
• Molecular Formula: C45H51FN15O2+
• Molecular Weight: 853.00 g/mol
• Exact Mass: 852.43
• IUPAC Name: 5-[2-[[5-[6-[4-(5-fluoro-1H-pyrazol-4-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]triazolo[1,5-a]pyridin-2-ium-5-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
• SMILES: CN(c1ncc(-c2ccc(-c3ccn4n[n+](CN5CCC6CN(c7ncc(-c8ccc(-c9cn[nH]c9F)cc8O)nn7)CCC65)cc4c3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1
• InChI: InChI=1S/C45H50FN15O2/c1-44(2)19-32(20-45(3,4)55-44)57(5)42-47-22-36(50-53-42)33-8-6-27(17-39(33)62)28-11-15-61-31(16-28)25-60(56-61)26-59-13-10-30-24-58(14-12-38(30)59)43-48-23-37(51-54-43)34-9-7-29(18-40(34)63)35-21-49-52-41(35)46/h6-9,11,15-18,21-23,25,30,32,38,55H,10,12-14,19-20,24,26H2,1-5H3,(H2-,49,50,51,52,62,63)/p+1
• InChIKey: MLUDAQBMJNMBDW-UHFFFAOYSA-O
• XLogP: 5.24
• TPSA: 189.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.00
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[5-[6-[4-(5-fluoro-1H-pyrazol-4-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]triazolo[1,5-a]pyridin-2-ium-5-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol?

The IUPAC name of 5-[2-[[5-[6-[4-(5-fluoro-1H-pyrazol-4-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]triazolo[1,5-a]pyridin-2-ium-5-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol (CID 170256714) is 5-[2-[[5-[6-[4-(5-fluoro-1H-pyrazol-4-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]triazolo[1,5-a]pyridin-2-ium-5-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol.

What is the SMILES notation for 5-[2-[[5-[6-[4-(5-fluoro-1H-pyrazol-4-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]triazolo[1,5-a]pyridin-2-ium-5-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol?

The canonical SMILES for 5-[2-[[5-[6-[4-(5-fluoro-1H-pyrazol-4-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]triazolo[1,5-a]pyridin-2-ium-5-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol is CN(c1ncc(-c2ccc(-c3ccn4n[n+](CN5CCC6CN(c7ncc(-c8ccc(-c9cn[nH]c9F)cc8O)nn7)CCC65)cc4c3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1.

What is the InChIKey of 5-[2-[[5-[6-[4-(5-fluoro-1H-pyrazol-4-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]triazolo[1,5-a]pyridin-2-ium-5-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol?

The InChIKey is MLUDAQBMJNMBDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H50FN15O2/c1-44(2)19-32(20-45(3,4)55-44)57(5)42-47-22-36(50-53-42)33-8-6-27(17-39(33)62)28-11-15-61-31(16-28)25-60(56-61)26-59-13-10-30-24-58(14-12-38(30)59)43-48-23-37(51-54-43)34-9-7-29(18-40(34)63)35-21-49-52-41(35)46/h6-9,11,15-18,21-23,25,30,32,38,55H,10,12-14,19-20,24,26H2,1-5H3,(H2-,49,50,51,52,62,63)/p+1.

What are the key properties of 5-[2-[[5-[6-[4-(5-fluoro-1H-pyrazol-4-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]triazolo[1,5-a]pyridin-2-ium-5-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol?

5-[2-[[5-[6-[4-(5-fluoro-1H-pyrazol-4-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]triazolo[1,5-a]pyridin-2-ium-5-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol has a molecular weight of 853.00 g/mol, XLogP of 5.24, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[5-[6-[4-(5-fluoro-1H-pyrazol-4-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]triazolo[1,5-a]pyridin-2-ium-5-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 170256714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).