2-[6-(ethylamino)-4-[2-[4-[5-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C47H39F6N14O2+ — CID 165410764

About 2-[6-(ethylamino)-4-[2-[4-[5-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-(ethylamino)-4-[2-[4-[5-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165410764) has the molecular formula C47H39F6N14O2+ and a molecular weight of 945.91 g/mol. Its IUPAC name is 2-[6-(ethylamino)-4-[2-[4-[5-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[6-(ethylamino)-4-[2-[4-[5-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 165410764
• Molecular Formula: C47H39F6N14O2+
• Molecular Weight: 945.91 g/mol
• Exact Mass: 945.33
• IUPAC Name: 2-[6-(ethylamino)-4-[2-[4-[5-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CCNc1cc(-c2ccccc2-c2nncn2-[n+]2ncn(C)c2-c2cnn(C)c2-c2cc(NCC)nc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C47H39F6N14O2/c1-5-54-37-17-26(19-39(59-37)64-22-33-30(44(64)68)13-9-15-35(33)46(48,49)50)28-11-7-8-12-29(28)42-61-56-24-66(42)67-43(62(3)25-58-67)32-21-57-63(4)41(32)27-18-38(55-6-2)60-40(20-27)65-23-34-31(45(65)69)14-10-16-36(34)47(51,52)53/h7-21,24-25H,5-6,22-23H2,1-4H3,(H,54,59)(H,55,60)/q+1
• InChIKey: BNWPCOZEYUGPMA-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 160.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.91
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(ethylamino)-4-[2-[4-[5-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[6-(ethylamino)-4-[2-[4-[5-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165410764) is 2-[6-(ethylamino)-4-[2-[4-[5-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[6-(ethylamino)-4-[2-[4-[5-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[6-(ethylamino)-4-[2-[4-[5-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2ccccc2-c2nncn2-[n+]2ncn(C)c2-c2cnn(C)c2-c2cc(NCC)nc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1.

What is the InChIKey of 2-[6-(ethylamino)-4-[2-[4-[5-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is BNWPCOZEYUGPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39F6N14O2/c1-5-54-37-17-26(19-39(59-37)64-22-33-30(44(64)68)13-9-15-35(33)46(48,49)50)28-11-7-8-12-29(28)42-61-56-24-66(42)67-43(62(3)25-58-67)32-21-57-63(4)41(32)27-18-38(55-6-2)60-40(20-27)65-23-34-31(45(65)69)14-10-16-36(34)47(51,52)53/h7-21,24-25H,5-6,22-23H2,1-4H3,(H,54,59)(H,55,60)/q+1.

What are the key properties of 2-[6-(ethylamino)-4-[2-[4-[5-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[6-(ethylamino)-4-[2-[4-[5-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 945.91 g/mol, XLogP of 8.02, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(ethylamino)-4-[2-[4-[5-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165410764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).