(1R,5S)-N-[6-[2-[7-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-4-(1H-pyrazol-4-yl)-1H-indazol-6-yl]-5-fluoro-4-(1H-pyrazol-4-yl)-1H-indazol-2-ium-7-yl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine

C43H45FN17+ — CID 167502482

About (1R,5S)-N-[6-[2-[7-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-4-(1H-pyrazol-4-yl)-1H-indazol-6-yl]-5-fluoro-4-(1H-pyrazol-4-yl)-1H-indazol-2-ium-7-yl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine

(1R,5S)-N-[6-[2-[7-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-4-(1H-pyrazol-4-yl)-1H-indazol-6-yl]-5-fluoro-4-(1H-pyrazol-4-yl)-1H-indazol-2-ium-7-yl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 167502482) has the molecular formula C43H45FN17+ and a molecular weight of 818.95 g/mol. Its IUPAC name is (1R,5S)-N-[6-[2-[7-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-4-(1H-pyrazol-4-yl)-1H-indazol-6-yl]-5-fluoro-4-(1H-pyrazol-4-yl)-1H-indazol-2-ium-7-yl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

• Compound Name: (1R,5S)-N-[6-[2-[7-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-4-(1H-pyrazol-4-yl)-1H-indazol-6-yl]-5-fluoro-4-(1H-pyrazol-4-yl)-1H-indazol-2-ium-7-yl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
• PubChem CID: 167502482
• Molecular Formula: C43H45FN17+
• Molecular Weight: 818.95 g/mol
• Exact Mass: 818.40
• IUPAC Name: (1R,5S)-N-[6-[2-[7-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-4-(1H-pyrazol-4-yl)-1H-indazol-6-yl]-5-fluoro-4-(1H-pyrazol-4-yl)-1H-indazol-2-ium-7-yl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
• SMILES: CN(c1ccc(-c2cc(F)c(-c3cn[nH]c3)c3c[n+](-c4cc(-c5cn[nH]c5)c5cn[nH]c5c4-c4ncc(N(C)C5C[C@H]6CC[C@@H](C5)N6)nn4)[nH]c23)nn1)C1C[C@H]2CC[C@@H](C1)N2
• InChI: InChI=1S/C43H44FN17/c1-59(28-9-24-3-4-25(10-28)51-24)37-8-7-35(53-54-37)31-13-34(44)39(23-17-48-49-18-23)33-21-61(58-41(31)33)36-14-30(22-15-46-47-16-22)32-19-50-56-42(32)40(36)43-45-20-38(55-57-43)60(2)29-11-26-5-6-27(12-29)52-26/h7-8,13-21,24-29,51-52H,3-6,9-12H2,1-2H3,(H3,45,46,47,48,49,50,53,54,55,56,57,58)/p+1/t24-,25+,26-,27+,28?,29?
• InChIKey: PQYDREIPVDXUPF-ALLOFJSESA-O
• XLogP: 4.99
• TPSA: 200.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.95
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-[6-[2-[7-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-4-(1H-pyrazol-4-yl)-1H-indazol-6-yl]-5-fluoro-4-(1H-pyrazol-4-yl)-1H-indazol-2-ium-7-yl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?

The IUPAC name of (1R,5S)-N-[6-[2-[7-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-4-(1H-pyrazol-4-yl)-1H-indazol-6-yl]-5-fluoro-4-(1H-pyrazol-4-yl)-1H-indazol-2-ium-7-yl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 167502482) is (1R,5S)-N-[6-[2-[7-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-4-(1H-pyrazol-4-yl)-1H-indazol-6-yl]-5-fluoro-4-(1H-pyrazol-4-yl)-1H-indazol-2-ium-7-yl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine.

What is the SMILES notation for (1R,5S)-N-[6-[2-[7-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-4-(1H-pyrazol-4-yl)-1H-indazol-6-yl]-5-fluoro-4-(1H-pyrazol-4-yl)-1H-indazol-2-ium-7-yl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?

The canonical SMILES for (1R,5S)-N-[6-[2-[7-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-4-(1H-pyrazol-4-yl)-1H-indazol-6-yl]-5-fluoro-4-(1H-pyrazol-4-yl)-1H-indazol-2-ium-7-yl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine is CN(c1ccc(-c2cc(F)c(-c3cn[nH]c3)c3c[n+](-c4cc(-c5cn[nH]c5)c5cn[nH]c5c4-c4ncc(N(C)C5C[C@H]6CC[C@@H](C5)N6)nn4)[nH]c23)nn1)C1C[C@H]2CC[C@@H](C1)N2.

What is the InChIKey of (1R,5S)-N-[6-[2-[7-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-4-(1H-pyrazol-4-yl)-1H-indazol-6-yl]-5-fluoro-4-(1H-pyrazol-4-yl)-1H-indazol-2-ium-7-yl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?

The InChIKey is PQYDREIPVDXUPF-ALLOFJSESA-O. The full InChI is InChI=1S/C43H44FN17/c1-59(28-9-24-3-4-25(10-28)51-24)37-8-7-35(53-54-37)31-13-34(44)39(23-17-48-49-18-23)33-21-61(58-41(31)33)36-14-30(22-15-46-47-16-22)32-19-50-56-42(32)40(36)43-45-20-38(55-57-43)60(2)29-11-26-5-6-27(12-29)52-26/h7-8,13-21,24-29,51-52H,3-6,9-12H2,1-2H3,(H3,45,46,47,48,49,50,53,54,55,56,57,58)/p+1/t24-,25+,26-,27+,28?,29?.

What are the key properties of (1R,5S)-N-[6-[2-[7-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-4-(1H-pyrazol-4-yl)-1H-indazol-6-yl]-5-fluoro-4-(1H-pyrazol-4-yl)-1H-indazol-2-ium-7-yl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?

(1R,5S)-N-[6-[2-[7-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-4-(1H-pyrazol-4-yl)-1H-indazol-6-yl]-5-fluoro-4-(1H-pyrazol-4-yl)-1H-indazol-2-ium-7-yl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 818.95 g/mol, XLogP of 4.99, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-N-[6-[2-[7-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-4-(1H-pyrazol-4-yl)-1H-indazol-6-yl]-5-fluoro-4-(1H-pyrazol-4-yl)-1H-indazol-2-ium-7-yl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 167502482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).