4-[2-cyclopropyl-6-[3-oxo-5-[(2-propan-2-yloxyethylamino)methyl]-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C32H33N7O2 — CID 165410849

About 4-[2-cyclopropyl-6-[3-oxo-5-[(2-propan-2-yloxyethylamino)methyl]-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-cyclopropyl-6-[3-oxo-5-[(2-propan-2-yloxyethylamino)methyl]-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165410849) has the molecular formula C32H33N7O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[3-oxo-5-[(2-propan-2-yloxyethylamino)methyl]-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-cyclopropyl-6-[3-oxo-5-[(2-propan-2-yloxyethylamino)methyl]-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 165410849
• Molecular Formula: C32H33N7O2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.27
• IUPAC Name: 4-[2-cyclopropyl-6-[3-oxo-5-[(2-propan-2-yloxyethylamino)methyl]-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: CC(C)OCCNCc1ccc2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2
• InChI: InChI=1S/C32H33N7O2/c1-20(2)41-11-10-34-17-22-4-6-24-18-39(32(40)27(24)13-22)30-15-25(14-29(36-30)23-7-8-23)26-9-5-21(16-33)12-28(26)31-37-35-19-38(31)3/h4-6,9,12-15,19-20,23,34H,7-8,10-11,17-18H2,1-3H3
• InChIKey: IJTISBXLBOZCFT-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 108.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-cyclopropyl-6-[3-oxo-5-[(2-propan-2-yloxyethylamino)methyl]-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165410849) is 4-[2-cyclopropyl-6-[3-oxo-5-[(2-propan-2-yloxyethylamino)methyl]-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

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

The canonical SMILES for 4-[2-cyclopropyl-6-[3-oxo-5-[(2-propan-2-yloxyethylamino)methyl]-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is CC(C)OCCNCc1ccc2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2.

What is the InChIKey of 4-[2-cyclopropyl-6-[3-oxo-5-[(2-propan-2-yloxyethylamino)methyl]-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is IJTISBXLBOZCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O2/c1-20(2)41-11-10-34-17-22-4-6-24-18-39(32(40)27(24)13-22)30-15-25(14-29(36-30)23-7-8-23)26-9-5-21(16-33)12-28(26)31-37-35-19-38(31)3/h4-6,9,12-15,19-20,23,34H,7-8,10-11,17-18H2,1-3H3.

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

4-[2-cyclopropyl-6-[3-oxo-5-[(2-propan-2-yloxyethylamino)methyl]-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 547.66 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclopropyl-6-[3-oxo-5-[(2-propan-2-yloxyethylamino)methyl]-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 165410849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).