2-[(1S)-1-[8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione

C24H17F3N4O2 — CID 145483369

About 2-[(1S)-1-[8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione

2-[(1S)-1-[8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione (PubChem CID 145483369) has the molecular formula C24H17F3N4O2 and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-[(1S)-1-[8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(1S)-1-[8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione
• PubChem CID: 145483369
• Molecular Formula: C24H17F3N4O2
• Molecular Weight: 450.42 g/mol
• Exact Mass: 450.13
• IUPAC Name: 2-[(1S)-1-[8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione
• SMILES: Cc1cccc2cc([C@H](C)N3C(=O)c4ccccc4C3=O)c(-n3ccc(C(F)(F)F)n3)nc12
• InChI: InChI=1S/C24H17F3N4O2/c1-13-6-5-7-15-12-18(14(2)31-22(32)16-8-3-4-9-17(16)23(31)33)21(28-20(13)15)30-11-10-19(29-30)24(25,26)27/h3-12,14H,1-2H3/t14-/m0/s1
• InChIKey: BHWYEFLRNGCGCD-AWEZNQCLSA-N
• XLogP: 5.10
• TPSA: 68.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.42
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[(1S)-1-[8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione (CID 145483369) is 2-[(1S)-1-[8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(1S)-1-[8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[(1S)-1-[8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione is Cc1cccc2cc([C@H](C)N3C(=O)c4ccccc4C3=O)c(-n3ccc(C(F)(F)F)n3)nc12.

What is the InChIKey of 2-[(1S)-1-[8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione?

The InChIKey is BHWYEFLRNGCGCD-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H17F3N4O2/c1-13-6-5-7-15-12-18(14(2)31-22(32)16-8-3-4-9-17(16)23(31)33)21(28-20(13)15)30-11-10-19(29-30)24(25,26)27/h3-12,14H,1-2H3/t14-/m0/s1.

What are the key properties of 2-[(1S)-1-[8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione?

2-[(1S)-1-[8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione has a molecular weight of 450.42 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 145483369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).