4-[[(6R)-6-[1-(difluoromethyl)-2-[[4-[[(6R)-2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]pyrazol-2-ium-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methyl-1H-indole

C46H53F6N8O2+ — CID 168994384

About 4-[[(6R)-6-[1-(difluoromethyl)-2-[[4-[[(6R)-2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]pyrazol-2-ium-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methyl-1H-indole

4-[[(6R)-6-[1-(difluoromethyl)-2-[[4-[[(6R)-2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]pyrazol-2-ium-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methyl-1H-indole (PubChem CID 168994384) has the molecular formula C46H53F6N8O2+ and a molecular weight of 863.97 g/mol. Its IUPAC name is 4-[[(6R)-6-[1-(difluoromethyl)-2-[[4-[[(6R)-2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]pyrazol-2-ium-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methyl-1H-indole.

Molecular Properties

• Compound Name: 4-[[(6R)-6-[1-(difluoromethyl)-2-[[4-[[(6R)-2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]pyrazol-2-ium-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methyl-1H-indole
• PubChem CID: 168994384
• Molecular Formula: C46H53F6N8O2+
• Molecular Weight: 863.97 g/mol
• Exact Mass: 863.42
• IUPAC Name: 4-[[(6R)-6-[1-(difluoromethyl)-2-[[4-[[(6R)-2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]pyrazol-2-ium-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methyl-1H-indole
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CCC2(C[C@@H]1c1cn(C(F)F)[n+](Cc3cc(OC)c(CN4CCC5(C[C@@H]4c4cnn(C)c4)CC(F)(F)C5)c4cc[nH]c34)c1)CC(F)(F)C2
• InChI: InChI=1S/C46H53F6N8O2/c1-28-13-38(61-3)34(32-5-9-53-40(28)32)22-58-12-8-44(26-46(51,52)27-44)16-37(58)31-20-59(60(21-31)42(47)48)19-29-14-39(62-4)35(33-6-10-54-41(29)33)23-57-11-7-43(24-45(49,50)25-43)15-36(57)30-17-55-56(2)18-30/h5-6,9-10,13-14,17-18,20-21,36-37,42,53-54H,7-8,11-12,15-16,19,22-27H2,1-4H3/q+1/t36-,37-/m1/s1
• InChIKey: RGVCTJPCQRDYMN-FZNHDDJXSA-N
• XLogP: 9.75
• TPSA: 83.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.97
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R)-6-[1-(difluoromethyl)-2-[[4-[[(6R)-2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]pyrazol-2-ium-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methyl-1H-indole?

The IUPAC name of 4-[[(6R)-6-[1-(difluoromethyl)-2-[[4-[[(6R)-2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]pyrazol-2-ium-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methyl-1H-indole (CID 168994384) is 4-[[(6R)-6-[1-(difluoromethyl)-2-[[4-[[(6R)-2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]pyrazol-2-ium-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methyl-1H-indole.

What is the SMILES notation for 4-[[(6R)-6-[1-(difluoromethyl)-2-[[4-[[(6R)-2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]pyrazol-2-ium-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methyl-1H-indole?

The canonical SMILES for 4-[[(6R)-6-[1-(difluoromethyl)-2-[[4-[[(6R)-2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]pyrazol-2-ium-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methyl-1H-indole is COc1cc(C)c2[nH]ccc2c1CN1CCC2(C[C@@H]1c1cn(C(F)F)[n+](Cc3cc(OC)c(CN4CCC5(C[C@@H]4c4cnn(C)c4)CC(F)(F)C5)c4cc[nH]c34)c1)CC(F)(F)C2.

What is the InChIKey of 4-[[(6R)-6-[1-(difluoromethyl)-2-[[4-[[(6R)-2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]pyrazol-2-ium-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methyl-1H-indole?

The InChIKey is RGVCTJPCQRDYMN-FZNHDDJXSA-N. The full InChI is InChI=1S/C46H53F6N8O2/c1-28-13-38(61-3)34(32-5-9-53-40(28)32)22-58-12-8-44(26-46(51,52)27-44)16-37(58)31-20-59(60(21-31)42(47)48)19-29-14-39(62-4)35(33-6-10-54-41(29)33)23-57-11-7-43(24-45(49,50)25-43)15-36(57)30-17-55-56(2)18-30/h5-6,9-10,13-14,17-18,20-21,36-37,42,53-54H,7-8,11-12,15-16,19,22-27H2,1-4H3/q+1/t36-,37-/m1/s1.

What are the key properties of 4-[[(6R)-6-[1-(difluoromethyl)-2-[[4-[[(6R)-2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]pyrazol-2-ium-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methyl-1H-indole?

4-[[(6R)-6-[1-(difluoromethyl)-2-[[4-[[(6R)-2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]pyrazol-2-ium-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methyl-1H-indole has a molecular weight of 863.97 g/mol, XLogP of 9.75, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6R)-6-[1-(difluoromethyl)-2-[[4-[[(6R)-2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]pyrazol-2-ium-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methyl-1H-indole is sourced from PubChem (CID 168994384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).