3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C35H35F3N10O — CID 171515024

About 3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 171515024) has the molecular formula C35H35F3N10O and a molecular weight of 668.73 g/mol. Its IUPAC name is 3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 171515024
• Molecular Formula: C35H35F3N10O
• Molecular Weight: 668.73 g/mol
• Exact Mass: 668.29
• IUPAC Name: 3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: CC(C)[C@H]1CNCCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3cc(C#N)ccc3-c3nncn3C)cc(NCCC#N)n1)C2=O
• InChI: InChI=1S/C35H35F3N10O/c1-21(2)30-17-41-9-10-47(30)18-23-12-27-28(29(13-23)35(36,37)38)19-48(34(27)49)32-15-24(14-31(44-32)42-8-4-7-39)26-11-22(16-40)5-6-25(26)33-45-43-20-46(33)3/h5-6,11-15,20-21,30,41H,4,8-10,17-19H2,1-3H3,(H,42,44)/t30-/m1/s1
• InChIKey: BVFSOJAZURTCEF-SSEXGKCCSA-N
• XLogP: 5.35
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.73
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The IUPAC name of 3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 171515024) is 3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

What is the SMILES notation for 3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is CC(C)[C@H]1CNCCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3cc(C#N)ccc3-c3nncn3C)cc(NCCC#N)n1)C2=O.

What is the InChIKey of 3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is BVFSOJAZURTCEF-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H35F3N10O/c1-21(2)30-17-41-9-10-47(30)18-23-12-27-28(29(13-23)35(36,37)38)19-48(34(27)49)32-15-24(14-31(44-32)42-8-4-7-39)26-11-22(16-40)5-6-25(26)33-45-43-20-46(33)3/h5-6,11-15,20-21,30,41H,4,8-10,17-19H2,1-3H3,(H,42,44)/t30-/m1/s1.

What are the key properties of 3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 668.73 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 171515024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).