(2S,4R)-N-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide

C23H23FN4O4 — CID 72734393

About (2S,4R)-N-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 72734393) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is (2S,4R)-N-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 72734393
• Molecular Formula: C23H23FN4O4
• Molecular Weight: 438.46 g/mol
• Exact Mass: 438.17
• IUPAC Name: (2S,4R)-N-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3ccc(F)nc3)cc2)on1
• InChI: InChI=1S/C23H23FN4O4/c1-14-8-19(32-27-14)10-22(30)28-13-18(29)9-20(28)23(31)26-11-15-2-4-16(5-3-15)17-6-7-21(24)25-12-17/h2-8,12,18,20,29H,9-11,13H2,1H3,(H,26,31)/t18-,20+/m1/s1
• InChIKey: XGMLWXRFDQSLCV-QUCCMNQESA-N
• XLogP: 2.00
• TPSA: 108.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.46
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide (CID 72734393) is (2S,4R)-N-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide is Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3ccc(F)nc3)cc2)on1.

What is the InChIKey of (2S,4R)-N-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is XGMLWXRFDQSLCV-QUCCMNQESA-N. The full InChI is InChI=1S/C23H23FN4O4/c1-14-8-19(32-27-14)10-22(30)28-13-18(29)9-20(28)23(31)26-11-15-2-4-16(5-3-15)17-6-7-21(24)25-12-17/h2-8,12,18,20,29H,9-11,13H2,1H3,(H,26,31)/t18-,20+/m1/s1.

What are the key properties of (2S,4R)-N-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 438.46 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72734393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).