Methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate

C₁₂H₁₃ClFN₃O₃ — CID 126623338

About Methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate

Methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate (PubChem CID 126623338) has the molecular formula C₁₂H₁₃ClFN₃O₃ and a molecular weight of 301.71 g/mol. Its IUPAC name is methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: Methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate
• PubChem CID: 126623338
• Molecular Formula: C₁₂H₁₃ClFN₃O₃
• Molecular Weight: 301.71 g/mol
• Exact Mass: 301.06
• IUPAC Name: methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate
• SMILES: COC(=O)c1cc(Cl)nc(NC(=O)[C@@H]2C[C@@H](F)CN2)c1
• InChI: InChI=1S/C12H13ClFN3O3/c1-20-12(19)6-2-9(13)16-10(3-6)17-11(18)8-4-7(14)5-15-8/h2-3,7-8,15H,4-5H2,1H3,(H,16,17,18)/t7-,8+/m1/s1
• InChIKey: GQVNMOIBDROKSQ-SFYZADRCSA-N
• XLogP: 1.16
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	301.71
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate?

The IUPAC name of Methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate (CID 126623338) is methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate.

What is the SMILES notation for Methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate?

The canonical SMILES for Methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate is COC(=O)c1cc(Cl)nc(NC(=O)[C@@H]2C[C@@H](F)CN2)c1.

What is the InChIKey of Methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate?

The InChIKey is GQVNMOIBDROKSQ-SFYZADRCSA-N. The full InChI is InChI=1S/C12H13ClFN3O3/c1-20-12(19)6-2-9(13)16-10(3-6)17-11(18)8-4-7(14)5-15-8/h2-3,7-8,15H,4-5H2,1H3,(H,16,17,18)/t7-,8+/m1/s1.

What are the key properties of Methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate?

Methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate has a molecular weight of 301.71 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate is sourced from PubChem (CID 126623338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126623338 — identifiers, structure, computed properties (public domain)

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