N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethyl]-4-[2-(ethylamino)-6-[5-[[(3R)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium

C66H65F6N16O2+ — CID 165411083

About N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethyl]-4-[2-(ethylamino)-6-[5-[[(3R)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium

N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethyl]-4-[2-(ethylamino)-6-[5-[[(3R)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium (PubChem CID 165411083) has the molecular formula C66H65F6N16O2+ and a molecular weight of 1228.34 g/mol. Its IUPAC name is N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethyl]-4-[2-(ethylamino)-6-[5-[[(3R)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium.

Molecular Properties

• Compound Name: N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethyl]-4-[2-(ethylamino)-6-[5-[[(3R)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium
• PubChem CID: 165411083
• Molecular Formula: C66H65F6N16O2+
• Molecular Weight: 1228.34 g/mol
• Exact Mass: 1227.54
• IUPAC Name: N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethyl]-4-[2-(ethylamino)-6-[5-[[(3R)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium
• SMILES: CCNc1cc(-c2ccc(C#[N+]CCNc3cc(-c4ccc(C#N)cc4-c4nncn4C)cc(N4Cc5c(cc(CN6CCC[C@H](C)C6)cc5C(F)(F)F)C4=O)n3)cc2-c2nncn2C)cc(N2Cc3c(cc(CN4CCC[C@@H](C)C4)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C66H65F6N16O2/c1-6-75-57-25-45(27-59(79-57)87-35-53-51(63(87)89)21-43(23-55(53)65(67,68)69)33-85-17-7-9-39(2)31-85)48-14-12-42(20-50(48)62-82-78-38-84(62)5)30-74-15-16-76-58-26-46(47-13-11-41(29-73)19-49(47)61-81-77-37-83(61)4)28-60(80-58)88-36-54-52(64(88)90)22-44(24-56(54)66(70,71)72)34-86-18-8-10-40(3)32-86/h11-14,19-28,37-40H,6-10,15-18,31-36H2,1-5H3,(H,75,79)(H,76,80)/q+1/t39-,40+/m1/s1
• InChIKey: JPYCGZXWGMAKQE-PVXQIPPMSA-N
• XLogP: 12.32
• TPSA: 186.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.34
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethyl]-4-[2-(ethylamino)-6-[5-[[(3R)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium?

The IUPAC name of N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethyl]-4-[2-(ethylamino)-6-[5-[[(3R)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium (CID 165411083) is N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethyl]-4-[2-(ethylamino)-6-[5-[[(3R)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium.

What is the SMILES notation for N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethyl]-4-[2-(ethylamino)-6-[5-[[(3R)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium?

The canonical SMILES for N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethyl]-4-[2-(ethylamino)-6-[5-[[(3R)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium is CCNc1cc(-c2ccc(C#[N+]CCNc3cc(-c4ccc(C#N)cc4-c4nncn4C)cc(N4Cc5c(cc(CN6CCC[C@H](C)C6)cc5C(F)(F)F)C4=O)n3)cc2-c2nncn2C)cc(N2Cc3c(cc(CN4CCC[C@@H](C)C4)cc3C(F)(F)F)C2=O)n1.

What is the InChIKey of N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethyl]-4-[2-(ethylamino)-6-[5-[[(3R)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium?

The InChIKey is JPYCGZXWGMAKQE-PVXQIPPMSA-N. The full InChI is InChI=1S/C66H65F6N16O2/c1-6-75-57-25-45(27-59(79-57)87-35-53-51(63(87)89)21-43(23-55(53)65(67,68)69)33-85-17-7-9-39(2)31-85)48-14-12-42(20-50(48)62-82-78-38-84(62)5)30-74-15-16-76-58-26-46(47-13-11-41(29-73)19-49(47)61-81-77-37-83(61)4)28-60(80-58)88-36-54-52(64(88)90)22-44(24-56(54)66(70,71)72)34-86-18-8-10-40(3)32-86/h11-14,19-28,37-40H,6-10,15-18,31-36H2,1-5H3,(H,75,79)(H,76,80)/q+1/t39-,40+/m1/s1.

What are the key properties of N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethyl]-4-[2-(ethylamino)-6-[5-[[(3R)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium?

N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethyl]-4-[2-(ethylamino)-6-[5-[[(3R)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium has a molecular weight of 1228.34 g/mol, XLogP of 12.32, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]ethyl]-4-[2-(ethylamino)-6-[5-[[(3R)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium is sourced from PubChem (CID 165411083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).