2-[4-[4-[1-[2-[[4-[4-acetyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethoxy]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(ethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C54H46F6N12O4 — CID 171515348

About 2-[4-[4-[1-[2-[[4-[4-acetyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethoxy]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(ethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[4-[4-[1-[2-[[4-[4-acetyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethoxy]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(ethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 171515348) has the molecular formula C54H46F6N12O4 and a molecular weight of 1041.03 g/mol. Its IUPAC name is 2-[4-[4-[1-[2-[[4-[4-acetyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethoxy]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(ethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[4-[4-[1-[2-[[4-[4-acetyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethoxy]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(ethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 171515348
• Molecular Formula: C54H46F6N12O4
• Molecular Weight: 1041.03 g/mol
• Exact Mass: 1040.37
• IUPAC Name: 2-[4-[4-[1-[2-[[4-[4-acetyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethoxy]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(ethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CCNc1cc(-c2ccc(C(C)OCCNc3cc(-c4ccc(C(C)=O)cc4-c4nncn4C)cc(N4Cc5c(cccc5C(F)(F)F)C4=O)n3)cc2-c2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C54H46F6N12O4/c1-6-61-45-21-33(23-47(65-45)71-25-41-37(51(71)74)9-7-11-43(41)53(55,56)57)36-16-14-32(20-40(36)50-68-64-28-70(50)5)30(3)76-18-17-62-46-22-34(35-15-13-31(29(2)73)19-39(35)49-67-63-27-69(49)4)24-48(66-46)72-26-42-38(52(72)75)10-8-12-44(42)54(58,59)60/h7-16,19-24,27-28,30H,6,17-18,25-26H2,1-5H3,(H,61,65)(H,62,66)
• InChIKey: FYLQJUYHHMLIHL-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 178.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.03
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[1-[2-[[4-[4-acetyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethoxy]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(ethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 171515348) is 2-[4-[4-[1-[2-[[4-[4-acetyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethoxy]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(ethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[4-[4-[1-[2-[[4-[4-acetyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethoxy]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(ethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2ccc(C(C)OCCNc3cc(-c4ccc(C(C)=O)cc4-c4nncn4C)cc(N4Cc5c(cccc5C(F)(F)F)C4=O)n3)cc2-c2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1.

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

The InChIKey is FYLQJUYHHMLIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46F6N12O4/c1-6-61-45-21-33(23-47(65-45)71-25-41-37(51(71)74)9-7-11-43(41)53(55,56)57)36-16-14-32(20-40(36)50-68-64-28-70(50)5)30(3)76-18-17-62-46-22-34(35-15-13-31(29(2)73)19-39(35)49-67-63-27-69(49)4)24-48(66-46)72-26-42-38(52(72)75)10-8-12-44(42)54(58,59)60/h7-16,19-24,27-28,30H,6,17-18,25-26H2,1-5H3,(H,61,65)(H,62,66).

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

2-[4-[4-[1-[2-[[4-[4-acetyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethoxy]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(ethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 1041.03 g/mol, XLogP of 10.58, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[1-[2-[[4-[4-acetyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethoxy]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(ethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 171515348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).