3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C₂₄H₂₀F₃N₃O₂ — CID 155340942

About 3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 155340942) has the molecular formula C₂₄H₂₀F₃N₃O₂ and a molecular weight of 439.44 g/mol. Its IUPAC name is 3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
• PubChem CID: 155340942
• Molecular Formula: C₂₄H₂₀F₃N₃O₂
• Molecular Weight: 439.44 g/mol
• Exact Mass: 439.15
• IUPAC Name: 3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
• SMILES: Cc1ccc(C#CC2(O)CCN(CC(F)(F)F)C2=O)cc1-c1ccc2ccnc(N)c2c1
• InChI: InChI=1S/C24H20F3N3O2/c1-15-2-3-16(6-8-23(32)9-11-30(22(23)31)14-24(25,26)27)12-19(15)18-5-4-17-7-10-29-21(28)20(17)13-18/h2-5,7,10,12-13,32H,9,11,14H2,1H3,(H2,28,29)
• InChIKey: JOEGKPLATCJMNR-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 79.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.44
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?

The IUPAC name of 3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 155340942) is 3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

What is the SMILES notation for 3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?

The canonical SMILES for 3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is Cc1ccc(C#CC2(O)CCN(CC(F)(F)F)C2=O)cc1-c1ccc2ccnc(N)c2c1.

What is the InChIKey of 3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?

The InChIKey is JOEGKPLATCJMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c1-15-2-3-16(6-8-23(32)9-11-30(22(23)31)14-24(25,26)27)12-19(15)18-5-4-17-7-10-29-21(28)20(17)13-18/h2-5,7,10,12-13,32H,9,11,14H2,1H3,(H2,28,29).

What are the key properties of 3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?

3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 439.44 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 155340942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155340942 — identifiers, structure, computed properties (public domain)

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