Ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate

C₁₈H₂₃ClFN₃O₂ — CID 154505737

About Ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate

Ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate (PubChem CID 154505737) has the molecular formula C₁₈H₂₃ClFN₃O₂ and a molecular weight of 367.85 g/mol. Its IUPAC name is ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate.

Molecular Properties

• Compound Name: Ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate
• PubChem CID: 154505737
• Molecular Formula: C₁₈H₂₃ClFN₃O₂
• Molecular Weight: 367.85 g/mol
• Exact Mass: 367.15
• IUPAC Name: ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate
• SMILES: CCOC(=O)C[C@@H](Nc1nc(Cl)c(C#N)cc1F)C(C)C1CCCC1
• InChI: InChI=1S/C18H23ClFN3O2/c1-3-25-16(24)9-15(11(2)12-6-4-5-7-12)22-18-14(20)8-13(10-21)17(19)23-18/h8,11-12,15H,3-7,9H2,1-2H3,(H,22,23)/t11?,15-/m1/s1
• InChIKey: YJVQVHZUZGLMLN-JOPIAHFSSA-N
• XLogP: 4.31
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.85
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
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 Ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate?

The IUPAC name of Ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate (CID 154505737) is ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate.

What is the SMILES notation for Ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate?

The canonical SMILES for Ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate is CCOC(=O)C[C@@H](Nc1nc(Cl)c(C#N)cc1F)C(C)C1CCCC1.

What is the InChIKey of Ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate?

The InChIKey is YJVQVHZUZGLMLN-JOPIAHFSSA-N. The full InChI is InChI=1S/C18H23ClFN3O2/c1-3-25-16(24)9-15(11(2)12-6-4-5-7-12)22-18-14(20)8-13(10-21)17(19)23-18/h8,11-12,15H,3-7,9H2,1-2H3,(H,22,23)/t11?,15-/m1/s1.

What are the key properties of Ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate?

Ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate has a molecular weight of 367.85 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate is sourced from PubChem (CID 154505737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154505737 — identifiers, structure, computed properties (public domain)

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