N-[3-[2-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-carboxyphenyl]-1,2,4-triazol-4-yl]-3-[2-(3-cyanopropylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium

C68H62F6N17O4+ — CID 171514911

About N-[3-[2-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-carboxyphenyl]-1,2,4-triazol-4-yl]-3-[2-(3-cyanopropylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium

N-[3-[2-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-carboxyphenyl]-1,2,4-triazol-4-yl]-3-[2-(3-cyanopropylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium (PubChem CID 171514911) has the molecular formula C68H62F6N17O4+ and a molecular weight of 1295.35 g/mol. Its IUPAC name is N-[3-[2-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-carboxyphenyl]-1,2,4-triazol-4-yl]-3-[2-(3-cyanopropylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium.

Molecular Properties

• Compound Name: N-[3-[2-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-carboxyphenyl]-1,2,4-triazol-4-yl]-3-[2-(3-cyanopropylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium
• PubChem CID: 171514911
• Molecular Formula: C68H62F6N17O4+
• Molecular Weight: 1295.35 g/mol
• Exact Mass: 1294.51
• IUPAC Name: N-[3-[2-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-carboxyphenyl]-1,2,4-triazol-4-yl]-3-[2-(3-cyanopropylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium
• SMILES: C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(-c4cc(C#[N+]n5cnnc5-c5ccc(C(=O)O)cc5-c5cc(NCCC#N)nc(N6Cc7c(cc(CN8CCC9(CC9)C8)cc7C(F)(F)F)C6=O)c5)ccc4-c4nncn4C)cc(NCCCC#N)n2)C3=O)C1
• InChI: InChI=1S/C68H61F6N17O4/c1-40-7-5-19-87(32-40)33-42-22-51-53(55(24-42)67(69,70)71)35-89(63(51)92)59-29-45(27-57(82-59)77-17-4-3-15-75)49-21-41(8-10-47(49)61-84-79-38-86(61)2)31-81-91-39-80-85-62(91)48-11-9-44(65(94)95)26-50(48)46-28-58(78-18-6-16-76)83-60(30-46)90-36-54-52(64(90)93)23-43(25-56(54)68(72,73)74)34-88-20-14-66(37-88)12-13-66/h8-11,21-30,38-40H,3-7,12-14,17-20,32-37H2,1-2H3,(H2-,77,78,82,83,94,95)/p+1/t40-/m0/s1
• InChIKey: SQCGIUGLVXRVQK-FAIXQHPJSA-O
• XLogP: 12.32
• TPSA: 247.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.35
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-carboxyphenyl]-1,2,4-triazol-4-yl]-3-[2-(3-cyanopropylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium?

The IUPAC name of N-[3-[2-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-carboxyphenyl]-1,2,4-triazol-4-yl]-3-[2-(3-cyanopropylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium (CID 171514911) is N-[3-[2-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-carboxyphenyl]-1,2,4-triazol-4-yl]-3-[2-(3-cyanopropylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium.

What is the SMILES notation for N-[3-[2-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-carboxyphenyl]-1,2,4-triazol-4-yl]-3-[2-(3-cyanopropylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium?

The canonical SMILES for N-[3-[2-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-carboxyphenyl]-1,2,4-triazol-4-yl]-3-[2-(3-cyanopropylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium is C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(-c4cc(C#[N+]n5cnnc5-c5ccc(C(=O)O)cc5-c5cc(NCCC#N)nc(N6Cc7c(cc(CN8CCC9(CC9)C8)cc7C(F)(F)F)C6=O)c5)ccc4-c4nncn4C)cc(NCCCC#N)n2)C3=O)C1.

What is the InChIKey of N-[3-[2-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-carboxyphenyl]-1,2,4-triazol-4-yl]-3-[2-(3-cyanopropylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium?

The InChIKey is SQCGIUGLVXRVQK-FAIXQHPJSA-O. The full InChI is InChI=1S/C68H61F6N17O4/c1-40-7-5-19-87(32-40)33-42-22-51-53(55(24-42)67(69,70)71)35-89(63(51)92)59-29-45(27-57(82-59)77-17-4-3-15-75)49-21-41(8-10-47(49)61-84-79-38-86(61)2)31-81-91-39-80-85-62(91)48-11-9-44(65(94)95)26-50(48)46-28-58(78-18-6-16-76)83-60(30-46)90-36-54-52(64(90)93)23-43(25-56(54)68(72,73)74)34-88-20-14-66(37-88)12-13-66/h8-11,21-30,38-40H,3-7,12-14,17-20,32-37H2,1-2H3,(H2-,77,78,82,83,94,95)/p+1/t40-/m0/s1.

What are the key properties of N-[3-[2-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-carboxyphenyl]-1,2,4-triazol-4-yl]-3-[2-(3-cyanopropylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium?

N-[3-[2-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-carboxyphenyl]-1,2,4-triazol-4-yl]-3-[2-(3-cyanopropylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium has a molecular weight of 1295.35 g/mol, XLogP of 12.32, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-carboxyphenyl]-1,2,4-triazol-4-yl]-3-[2-(3-cyanopropylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium is sourced from PubChem (CID 171514911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).