N-[3-[4-cyano-2-[2-[[(2S)-1-cyanopropan-2-yl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]-2-[1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]cyclobutyl]acetonitrilium

C57H41F6N16O2+ — CID 171514958

About N-[3-[4-cyano-2-[2-[[(2S)-1-cyanopropan-2-yl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]-2-[1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]cyclobutyl]acetonitrilium

N-[3-[4-cyano-2-[2-[[(2S)-1-cyanopropan-2-yl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]-2-[1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]cyclobutyl]acetonitrilium (PubChem CID 171514958) has the molecular formula C57H41F6N16O2+ and a molecular weight of 1096.05 g/mol. Its IUPAC name is N-[3-[4-cyano-2-[2-[[(2S)-1-cyanopropan-2-yl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]-2-[1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]cyclobutyl]acetonitrilium.

Molecular Properties

• Compound Name: N-[3-[4-cyano-2-[2-[[(2S)-1-cyanopropan-2-yl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]-2-[1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]cyclobutyl]acetonitrilium
• PubChem CID: 171514958
• Molecular Formula: C57H41F6N16O2+
• Molecular Weight: 1096.05 g/mol
• Exact Mass: 1095.35
• IUPAC Name: N-[3-[4-cyano-2-[2-[[(2S)-1-cyanopropan-2-yl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]-2-[1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]cyclobutyl]acetonitrilium
• SMILES: C[C@@H](CC#N)Nc1cc(-c2cc(C#N)ccc2-c2nncn2[N+]#CCC2(Nc3cc(-c4cc(C#N)ccc4-c4nncn4C)cc(N4Cc5c(cccc5C(F)(F)F)C4=O)n3)CCC2)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C57H41F6N16O2/c1-32(14-18-64)70-47-22-35(24-49(71-47)77-28-43-39(53(77)80)6-3-8-45(43)56(58,59)60)42-21-34(27-66)11-13-38(42)52-75-68-31-79(52)69-19-17-55(15-5-16-55)73-48-23-36(41-20-33(26-65)10-12-37(41)51-74-67-30-76(51)2)25-50(72-48)78-29-44-40(54(78)81)7-4-9-46(44)57(61,62)63/h3-4,6-13,20-25,30-32H,5,14-17,28-29H2,1-2H3,(H,70,71)(H,72,73)/q+1/t32-/m0/s1
• InChIKey: CUGSIBAZMCCDGA-YTTGMZPUSA-N
• XLogP: 11.20
• TPSA: 227.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.05
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-cyano-2-[2-[[(2S)-1-cyanopropan-2-yl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]-2-[1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]cyclobutyl]acetonitrilium (CID 171514958) is N-[3-[4-cyano-2-[2-[[(2S)-1-cyanopropan-2-yl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]-2-[1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]cyclobutyl]acetonitrilium.

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

The canonical SMILES for N-[3-[4-cyano-2-[2-[[(2S)-1-cyanopropan-2-yl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]-2-[1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]cyclobutyl]acetonitrilium is C[C@@H](CC#N)Nc1cc(-c2cc(C#N)ccc2-c2nncn2[N+]#CCC2(Nc3cc(-c4cc(C#N)ccc4-c4nncn4C)cc(N4Cc5c(cccc5C(F)(F)F)C4=O)n3)CCC2)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1.

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

The InChIKey is CUGSIBAZMCCDGA-YTTGMZPUSA-N. The full InChI is InChI=1S/C57H41F6N16O2/c1-32(14-18-64)70-47-22-35(24-49(71-47)77-28-43-39(53(77)80)6-3-8-45(43)56(58,59)60)42-21-34(27-66)11-13-38(42)52-75-68-31-79(52)69-19-17-55(15-5-16-55)73-48-23-36(41-20-33(26-65)10-12-37(41)51-74-67-30-76(51)2)25-50(72-48)78-29-44-40(54(78)81)7-4-9-46(44)57(61,62)63/h3-4,6-13,20-25,30-32H,5,14-17,28-29H2,1-2H3,(H,70,71)(H,72,73)/q+1/t32-/m0/s1.

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

N-[3-[4-cyano-2-[2-[[(2S)-1-cyanopropan-2-yl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]-2-[1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]cyclobutyl]acetonitrilium has a molecular weight of 1096.05 g/mol, XLogP of 11.20, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-cyano-2-[2-[[(2S)-1-cyanopropan-2-yl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]-2-[1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]cyclobutyl]acetonitrilium is sourced from PubChem (CID 171514958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).