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

C54H51F7N15O3+ — CID 165410738

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

2-[6-(ethylamino)-4-[4-[1-[[3-[2-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(3-fluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165410738) has the molecular formula C54H51F7N15O3+ and a molecular weight of 1091.09 g/mol. Its IUPAC name is 2-[6-(ethylamino)-4-[4-[1-[[3-[2-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(3-fluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[6-(ethylamino)-4-[4-[1-[[3-[2-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(3-fluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 165410738
• Molecular Formula: C54H51F7N15O3+
• Molecular Weight: 1091.09 g/mol
• Exact Mass: 1090.42
• IUPAC Name: 2-[6-(ethylamino)-4-[4-[1-[[3-[2-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(3-fluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CCNc1cc(-c2ccccc2-c2nncn2Cn2c[n+](C)c(-c3cnn(C)c3-c3cc(NCC)nc(N4Cc5c(cc(CN6CCC(F)C6)cc5C(F)(F)F)C4=O)c3)n2)cc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C54H51F7N15O3/c1-5-62-44-17-32(19-46(66-44)75-25-41-38(52(75)79)14-31(26-77)16-43(41)54(59,60)61)35-9-7-8-10-36(35)49-68-64-27-73(49)29-74-28-70(3)50(69-74)39-21-65-71(4)48(39)33-18-45(63-6-2)67-47(20-33)76-24-40-37(51(76)78)13-30(15-42(40)53(56,57)58)22-72-12-11-34(55)23-72/h7-10,13-21,27-28,34,77H,5-6,11-12,22-26,29H2,1-4H3,(H,62,66)(H,63,67)/q+1
• InChIKey: RLXYHLDVMWNHPE-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 184.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.09
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	3
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 2-[6-(ethylamino)-4-[4-[1-[[3-[2-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(3-fluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[6-(ethylamino)-4-[4-[1-[[3-[2-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(3-fluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165410738) is 2-[6-(ethylamino)-4-[4-[1-[[3-[2-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(3-fluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[6-(ethylamino)-4-[4-[1-[[3-[2-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(3-fluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2ccccc2-c2nncn2Cn2c[n+](C)c(-c3cnn(C)c3-c3cc(NCC)nc(N4Cc5c(cc(CN6CCC(F)C6)cc5C(F)(F)F)C4=O)c3)n2)cc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)n1.

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

The InChIKey is RLXYHLDVMWNHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H51F7N15O3/c1-5-62-44-17-32(19-46(66-44)75-25-41-38(52(75)79)14-31(26-77)16-43(41)54(59,60)61)35-9-7-8-10-36(35)49-68-64-27-73(49)29-74-28-70(3)50(69-74)39-21-65-71(4)48(39)33-18-45(63-6-2)67-47(20-33)76-24-40-37(51(76)78)13-30(15-42(40)53(56,57)58)22-72-12-11-34(55)23-72/h7-10,13-21,27-28,34,77H,5-6,11-12,22-26,29H2,1-4H3,(H,62,66)(H,63,67)/q+1.

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

2-[6-(ethylamino)-4-[4-[1-[[3-[2-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(3-fluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 1091.09 g/mol, XLogP of 8.25, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(ethylamino)-4-[4-[1-[[3-[2-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(3-fluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165410738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).