5-[2-[[4-[[6-[4-(4-fluoro-1H-pyrazol-5-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-methylamino]-2,6,6-trimethylpiperidin-2-yl]methyl]tetrazolo[1,5-a]pyridin-4-ium-7-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol

C46H56FN16O2+ — CID 170256715

About 5-[2-[[4-[[6-[4-(4-fluoro-1H-pyrazol-5-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-methylamino]-2,6,6-trimethylpiperidin-2-yl]methyl]tetrazolo[1,5-a]pyridin-4-ium-7-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol

5-[2-[[4-[[6-[4-(4-fluoro-1H-pyrazol-5-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-methylamino]-2,6,6-trimethylpiperidin-2-yl]methyl]tetrazolo[1,5-a]pyridin-4-ium-7-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol (PubChem CID 170256715) has the molecular formula C46H56FN16O2+ and a molecular weight of 884.06 g/mol. Its IUPAC name is 5-[2-[[4-[[6-[4-(4-fluoro-1H-pyrazol-5-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-methylamino]-2,6,6-trimethylpiperidin-2-yl]methyl]tetrazolo[1,5-a]pyridin-4-ium-7-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-[[4-[[6-[4-(4-fluoro-1H-pyrazol-5-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-methylamino]-2,6,6-trimethylpiperidin-2-yl]methyl]tetrazolo[1,5-a]pyridin-4-ium-7-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
• PubChem CID: 170256715
• Molecular Formula: C46H56FN16O2+
• Molecular Weight: 884.06 g/mol
• Exact Mass: 883.48
• IUPAC Name: 5-[2-[[4-[[6-[4-(4-fluoro-1H-pyrazol-5-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-methylamino]-2,6,6-trimethylpiperidin-2-yl]methyl]tetrazolo[1,5-a]pyridin-4-ium-7-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
• SMILES: CN(c1ncc(-c2ccc(-c3cc[n+]4nn(CC5(C)CC(N(C)c6ncc(-c7ccc(-c8[nH]ncc8F)cc7O)nn6)CC(C)(C)N5)nc4c3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1
• InChI: InChI=1S/C46H55FN16O2/c1-43(2)19-30(20-44(3,4)57-43)60(8)41-48-24-35(51-54-41)32-12-10-27(16-37(32)64)28-14-15-62-39(18-28)56-63(59-62)26-46(7)22-31(21-45(5,6)58-46)61(9)42-49-25-36(52-55-42)33-13-11-29(17-38(33)65)40-34(47)23-50-53-40/h10-18,23-25,30-31,57-58H,19-22,26H2,1-9H3,(H2-,50,51,52,53,64,65)/p+1
• InChIKey: QWBYWGCLCWCYCQ-UHFFFAOYSA-O
• XLogP: 5.50
• TPSA: 211.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.06
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[[6-[4-(4-fluoro-1H-pyrazol-5-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-methylamino]-2,6,6-trimethylpiperidin-2-yl]methyl]tetrazolo[1,5-a]pyridin-4-ium-7-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-[[4-[[6-[4-(4-fluoro-1H-pyrazol-5-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-methylamino]-2,6,6-trimethylpiperidin-2-yl]methyl]tetrazolo[1,5-a]pyridin-4-ium-7-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol (CID 170256715) is 5-[2-[[4-[[6-[4-(4-fluoro-1H-pyrazol-5-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-methylamino]-2,6,6-trimethylpiperidin-2-yl]methyl]tetrazolo[1,5-a]pyridin-4-ium-7-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-[[4-[[6-[4-(4-fluoro-1H-pyrazol-5-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-methylamino]-2,6,6-trimethylpiperidin-2-yl]methyl]tetrazolo[1,5-a]pyridin-4-ium-7-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-[[4-[[6-[4-(4-fluoro-1H-pyrazol-5-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-methylamino]-2,6,6-trimethylpiperidin-2-yl]methyl]tetrazolo[1,5-a]pyridin-4-ium-7-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol is CN(c1ncc(-c2ccc(-c3cc[n+]4nn(CC5(C)CC(N(C)c6ncc(-c7ccc(-c8[nH]ncc8F)cc7O)nn6)CC(C)(C)N5)nc4c3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1.

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

The InChIKey is QWBYWGCLCWCYCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H55FN16O2/c1-43(2)19-30(20-44(3,4)57-43)60(8)41-48-24-35(51-54-41)32-12-10-27(16-37(32)64)28-14-15-62-39(18-28)56-63(59-62)26-46(7)22-31(21-45(5,6)58-46)61(9)42-49-25-36(52-55-42)33-13-11-29(17-38(33)65)40-34(47)23-50-53-40/h10-18,23-25,30-31,57-58H,19-22,26H2,1-9H3,(H2-,50,51,52,53,64,65)/p+1.

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

5-[2-[[4-[[6-[4-(4-fluoro-1H-pyrazol-5-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-methylamino]-2,6,6-trimethylpiperidin-2-yl]methyl]tetrazolo[1,5-a]pyridin-4-ium-7-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol has a molecular weight of 884.06 g/mol, XLogP of 5.50, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[4-[[6-[4-(4-fluoro-1H-pyrazol-5-yl)-2-hydroxyphenyl]-1,2,4-triazin-3-yl]-methylamino]-2,6,6-trimethylpiperidin-2-yl]methyl]tetrazolo[1,5-a]pyridin-4-ium-7-yl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 170256715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).