methyl 3-amino-5-fluoro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate

C20H18FN3O4 — CID 123256368

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

methyl 3-amino-5-fluoro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate (PubChem CID 123256368) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is methyl 3-amino-5-fluoro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-amino-5-fluoro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate
• PubChem CID: 123256368
• Molecular Formula: C20H18FN3O4
• Molecular Weight: 383.38 g/mol
• Exact Mass: 383.13
• IUPAC Name: methyl 3-amino-5-fluoro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c(F)cc1N
• InChI: InChI=1S/C20H18FN3O4/c1-24-9-8-20(27,19(24)26)7-6-12-4-3-5-13(10-12)16-14(21)11-15(22)17(23-16)18(25)28-2/h3-5,10-11,27H,8-9,22H2,1-2H3
• InChIKey: CQJHJXUQCFRKDZ-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 105.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.38
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	2
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 methyl 3-amino-5-fluoro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate?

The IUPAC name of methyl 3-amino-5-fluoro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate (CID 123256368) is methyl 3-amino-5-fluoro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 3-amino-5-fluoro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate is COC(=O)c1nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c(F)cc1N.

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

The InChIKey is CQJHJXUQCFRKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4/c1-24-9-8-20(27,19(24)26)7-6-12-4-3-5-13(10-12)16-14(21)11-15(22)17(23-16)18(25)28-2/h3-5,10-11,27H,8-9,22H2,1-2H3.

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

methyl 3-amino-5-fluoro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate has a molecular weight of 383.38 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-amino-5-fluoro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 123256368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).