Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate

C₂₆H₂₉FN₂O₅ — CID 158123562

About Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate

Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate (PubChem CID 158123562) has the molecular formula C₂₆H₂₉FN₂O₅ and a molecular weight of 468.53 g/mol. Its IUPAC name is ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate
• PubChem CID: 158123562
• Molecular Formula: C₂₆H₂₉FN₂O₅
• Molecular Weight: 468.53 g/mol
• Exact Mass: 468.21
• IUPAC Name: ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate
• SMILES: CCOC(=O)c1nc(-c2cc(C#C[C@]3(O)CCN(C)C3=O)ccc2F)ccc1CC(C)COC
• InChI: InChI=1S/C26H29FN2O5/c1-5-34-24(30)23-19(14-17(2)16-33-4)7-9-22(28-23)20-15-18(6-8-21(20)27)10-11-26(32)12-13-29(3)25(26)31/h6-9,15,17,32H,5,12-14,16H2,1-4H3/t17?,26-/m0/s1
• InChIKey: ADGVJRAECZXMAM-KKFPZRRJSA-N
• XLogP: 2.83
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.53
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate?

The IUPAC name of Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate (CID 158123562) is ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate.

What is the SMILES notation for Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate?

The canonical SMILES for Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate is CCOC(=O)c1nc(-c2cc(C#C[C@]3(O)CCN(C)C3=O)ccc2F)ccc1CC(C)COC.

What is the InChIKey of Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate?

The InChIKey is ADGVJRAECZXMAM-KKFPZRRJSA-N. The full InChI is InChI=1S/C26H29FN2O5/c1-5-34-24(30)23-19(14-17(2)16-33-4)7-9-22(28-23)20-15-18(6-8-21(20)27)10-11-26(32)12-13-29(3)25(26)31/h6-9,15,17,32H,5,12-14,16H2,1-4H3/t17?,26-/m0/s1.

What are the key properties of Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate?

Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate has a molecular weight of 468.53 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate is sourced from PubChem (CID 158123562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158123562 — identifiers, structure, computed properties (public domain)

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