(2S,4S)-4-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylpyrrolidine-2-carboxamide

C28H35FN4O4 — CID 73055143

About (2S,4S)-4-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylpyrrolidine-2-carboxamide

(2S,4S)-4-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 73055143) has the molecular formula C28H35FN4O4 and a molecular weight of 510.61 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylpyrrolidine-2-carboxamide
• PubChem CID: 73055143
• Molecular Formula: C28H35FN4O4
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.26
• IUPAC Name: (2S,4S)-4-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylpyrrolidine-2-carboxamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1C[C@H](F)CN1C)c1ncc(-c2cc3ccccc3nc2OC)o1
• InChI: InChI=1S/C28H35FN4O4/c1-4-20(34)11-6-5-7-13-23(31-26(35)24-15-19(29)17-33(24)2)28-30-16-25(37-28)21-14-18-10-8-9-12-22(18)32-27(21)36-3/h8-10,12,14,16,19,23-24H,4-7,11,13,15,17H2,1-3H3,(H,31,35)/t19-,23-,24-/m0/s1
• InChIKey: OWYQVRAZPYRHPG-IGKWTDBASA-N
• XLogP: 5.03
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylpyrrolidine-2-carboxamide (CID 73055143) is (2S,4S)-4-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylpyrrolidine-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1C[C@H](F)CN1C)c1ncc(-c2cc3ccccc3nc2OC)o1.

What is the InChIKey of (2S,4S)-4-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylpyrrolidine-2-carboxamide?

The InChIKey is OWYQVRAZPYRHPG-IGKWTDBASA-N. The full InChI is InChI=1S/C28H35FN4O4/c1-4-20(34)11-6-5-7-13-23(31-26(35)24-15-19(29)17-33(24)2)28-30-16-25(37-28)21-14-18-10-8-9-12-22(18)32-27(21)36-3/h8-10,12,14,16,19,23-24H,4-7,11,13,15,17H2,1-3H3,(H,31,35)/t19-,23-,24-/m0/s1.

What are the key properties of (2S,4S)-4-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylpyrrolidine-2-carboxamide?

(2S,4S)-4-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 510.61 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 73055143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).