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

C34H32F3N9O2 — CID 174268990

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

3-[2-(2-cyanoethylamino)-6-[5-[[(3R)-3-methoxypiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 174268990) has the molecular formula C34H32F3N9O2 and a molecular weight of 655.69 g/mol. Its IUPAC name is 3-[2-(2-cyanoethylamino)-6-[5-[[(3R)-3-methoxypiperidin-1-yl]methyl]-3-oxo-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-[5-[[(3R)-3-methoxypiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 174268990
• Molecular Formula: C34H32F3N9O2
• Molecular Weight: 655.69 g/mol
• Exact Mass: 655.26
• IUPAC Name: 3-[2-(2-cyanoethylamino)-6-[5-[[(3R)-3-methoxypiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: CO[C@@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(-c4cc(C#N)ccc4-c4nncn4C)cc(NCCC#N)n2)C3=O)C1
• InChI: InChI=1S/C34H32F3N9O2/c1-44-20-41-43-32(44)25-7-6-21(16-39)11-26(25)23-14-30(40-9-4-8-38)42-31(15-23)46-19-28-27(33(46)47)12-22(13-29(28)34(35,36)37)17-45-10-3-5-24(18-45)48-2/h6-7,11-15,20,24H,3-5,9-10,17-19H2,1-2H3,(H,40,42)/t24-/m1/s1
• InChIKey: LBDVZKPYMSNMGU-XMMPIXPASA-N
• XLogP: 5.53
• TPSA: 135.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.69
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
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-[5-[[(3R)-3-methoxypiperidin-1-yl]methyl]-3-oxo-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-[5-[[(3R)-3-methoxypiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 174268990) is 3-[2-(2-cyanoethylamino)-6-[5-[[(3R)-3-methoxypiperidin-1-yl]methyl]-3-oxo-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-[5-[[(3R)-3-methoxypiperidin-1-yl]methyl]-3-oxo-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-[5-[[(3R)-3-methoxypiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is CO[C@@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(-c4cc(C#N)ccc4-c4nncn4C)cc(NCCC#N)n2)C3=O)C1.

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

The InChIKey is LBDVZKPYMSNMGU-XMMPIXPASA-N. The full InChI is InChI=1S/C34H32F3N9O2/c1-44-20-41-43-32(44)25-7-6-21(16-39)11-26(25)23-14-30(40-9-4-8-38)42-31(15-23)46-19-28-27(33(46)47)12-22(13-29(28)34(35,36)37)17-45-10-3-5-24(18-45)48-2/h6-7,11-15,20,24H,3-5,9-10,17-19H2,1-2H3,(H,40,42)/t24-/m1/s1.

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

3-[2-(2-cyanoethylamino)-6-[5-[[(3R)-3-methoxypiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 655.69 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-cyanoethylamino)-6-[5-[[(3R)-3-methoxypiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 174268990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).