2-[6-cyclopropyl-4-[2-[4-[5-[5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C59H59F6N14O5+ — CID 165411194

About 2-[6-cyclopropyl-4-[2-[4-[5-[5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-cyclopropyl-4-[2-[4-[5-[5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165411194) has the molecular formula C59H59F6N14O5+ and a molecular weight of 1158.20 g/mol. Its IUPAC name is 2-[6-cyclopropyl-4-[2-[4-[5-[5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[6-cyclopropyl-4-[2-[4-[5-[5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 165411194
• Molecular Formula: C59H59F6N14O5+
• Molecular Weight: 1158.20 g/mol
• Exact Mass: 1157.47
• IUPAC Name: 2-[6-cyclopropyl-4-[2-[4-[5-[5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CCNc1cc(-c2c(-c3n(C)cn[n+]3-n3cnnc3-c3ccccc3-c3cc(C4CC4)nc(N4Cc5c(cc(CNCC6(O)CCC6)cc5C(F)(F)F)C4=O)c3)cnn2C)cc(N2Cc3c(cc(COCC(C)(C)O)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C59H59F6N14O5/c1-6-67-48-21-37(23-50(72-48)77-27-44-41(55(77)81)17-34(19-46(44)59(63,64)65)28-84-30-56(2,3)82)51-42(25-69-75(51)5)53-74(4)32-70-79(53)78-31-68-73-52(78)39-11-8-7-10-38(39)36-20-47(35-12-13-35)71-49(22-36)76-26-43-40(54(76)80)16-33(18-45(43)58(60,61)62)24-66-29-57(83)14-9-15-57/h7-8,10-11,16-23,25,31-32,35,66,82-83H,6,9,12-15,24,26-30H2,1-5H3,(H,67,72)/q+1
• InChIKey: NHHMZTRUTXPTDM-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 210.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.20
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	4
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 2-[6-cyclopropyl-4-[2-[4-[5-[5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[6-cyclopropyl-4-[2-[4-[5-[5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165411194) is 2-[6-cyclopropyl-4-[2-[4-[5-[5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[6-cyclopropyl-4-[2-[4-[5-[5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[6-cyclopropyl-4-[2-[4-[5-[5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2c(-c3n(C)cn[n+]3-n3cnnc3-c3ccccc3-c3cc(C4CC4)nc(N4Cc5c(cc(CNCC6(O)CCC6)cc5C(F)(F)F)C4=O)c3)cnn2C)cc(N2Cc3c(cc(COCC(C)(C)O)cc3C(F)(F)F)C2=O)n1.

What is the InChIKey of 2-[6-cyclopropyl-4-[2-[4-[5-[5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is NHHMZTRUTXPTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H59F6N14O5/c1-6-67-48-21-37(23-50(72-48)77-27-44-41(55(77)81)17-34(19-46(44)59(63,64)65)28-84-30-56(2,3)82)51-42(25-69-75(51)5)53-74(4)32-70-79(53)78-31-68-73-52(78)39-11-8-7-10-38(39)36-20-47(35-12-13-35)71-49(22-36)76-26-43-40(54(76)80)16-33(18-45(43)58(60,61)62)24-66-29-57(83)14-9-15-57/h7-8,10-11,16-23,25,31-32,35,66,82-83H,6,9,12-15,24,26-30H2,1-5H3,(H,67,72)/q+1.

What are the key properties of 2-[6-cyclopropyl-4-[2-[4-[5-[5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[6-cyclopropyl-4-[2-[4-[5-[5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 1158.20 g/mol, XLogP of 8.76, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-cyclopropyl-4-[2-[4-[5-[5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165411194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).