(3R)-1-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione

C17H17F2N3O3 — CID 95904200

About (3R)-1-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione

(3R)-1-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 95904200) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is (3R)-1-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-1-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
• PubChem CID: 95904200
• Molecular Formula: C17H17F2N3O3
• Molecular Weight: 349.34 g/mol
• Exact Mass: 349.12
• IUPAC Name: (3R)-1-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
• SMILES: Cn1cc(C[C@@H]2CC(=O)N(C[C@H](O)c3c(F)cccc3F)C2=O)cn1
• InChI: InChI=1S/C17H17F2N3O3/c1-21-8-10(7-20-21)5-11-6-15(24)22(17(11)25)9-14(23)16-12(18)3-2-4-13(16)19/h2-4,7-8,11,14,23H,5-6,9H2,1H3/t11-,14+/m1/s1
• InChIKey: XFVNWJGVBHQYDM-RISCZKNCSA-N
• XLogP: 1.35
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.34
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	1
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 (3R)-1-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?

The IUPAC name of (3R)-1-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione (CID 95904200) is (3R)-1-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-1-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?

The canonical SMILES for (3R)-1-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione is Cn1cc(C[C@@H]2CC(=O)N(C[C@H](O)c3c(F)cccc3F)C2=O)cn1.

What is the InChIKey of (3R)-1-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?

The InChIKey is XFVNWJGVBHQYDM-RISCZKNCSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c1-21-8-10(7-20-21)5-11-6-15(24)22(17(11)25)9-14(23)16-12(18)3-2-4-13(16)19/h2-4,7-8,11,14,23H,5-6,9H2,1H3/t11-,14+/m1/s1.

What are the key properties of (3R)-1-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?

(3R)-1-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 349.34 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 95904200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).