4-[2-[7-bromo-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C30H28BrN7O2 — CID 165410735

About 4-[2-[7-bromo-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-[7-bromo-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165410735) has the molecular formula C30H28BrN7O2 and a molecular weight of 598.51 g/mol. Its IUPAC name is 4-[2-[7-bromo-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[7-bromo-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 165410735
• Molecular Formula: C30H28BrN7O2
• Molecular Weight: 598.51 g/mol
• Exact Mass: 597.15
• IUPAC Name: 4-[2-[7-bromo-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: COCCNCc1cc(Br)c2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2
• InChI: InChI=1S/C30H28BrN7O2/c1-37-17-34-36-29(37)23-9-18(14-32)3-6-22(23)21-12-27(20-4-5-20)35-28(13-21)38-16-25-24(30(38)39)10-19(11-26(25)31)15-33-7-8-40-2/h3,6,9-13,17,20,33H,4-5,7-8,15-16H2,1-2H3
• InChIKey: QNBVHPIRCXWEHH-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 108.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.51
LogP ≤ 5	4.95
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-[7-bromo-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The IUPAC name of 4-[2-[7-bromo-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165410735) is 4-[2-[7-bromo-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

What is the SMILES notation for 4-[2-[7-bromo-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 4-[2-[7-bromo-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is COCCNCc1cc(Br)c2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2.

What is the InChIKey of 4-[2-[7-bromo-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is QNBVHPIRCXWEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrN7O2/c1-37-17-34-36-29(37)23-9-18(14-32)3-6-22(23)21-12-27(20-4-5-20)35-28(13-21)38-16-25-24(30(38)39)10-19(11-26(25)31)15-33-7-8-40-2/h3,6,9-13,17,20,33H,4-5,7-8,15-16H2,1-2H3.

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

4-[2-[7-bromo-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 598.51 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[7-bromo-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 165410735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).