[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate

C19H16ClFN6O4 — CID 163579771

About [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate (PubChem CID 163579771) has the molecular formula C19H16ClFN6O4 and a molecular weight of 446.83 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
• PubChem CID: 163579771
• Molecular Formula: C19H16ClFN6O4
• Molecular Weight: 446.83 g/mol
• Exact Mass: 446.09
• IUPAC Name: [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cc(F)cnc1Cl
• InChI: InChI=1S/C19H16ClFN6O4/c1-9(11-5-10(21)7-22-18(11)20)31-16(29)6-14-17(25-26-27(14)2)12-3-4-13-19(24-12)30-8-15(28)23-13/h3-5,7,9H,6,8H2,1-2H3,(H,23,28)/t9-/m1/s1
• InChIKey: QKCVHGSWHBZUCO-SECBINFHSA-N
• XLogP: 2.24
• TPSA: 121.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.83
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate?

The IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate (CID 163579771) is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate.

What is the SMILES notation for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate?

The canonical SMILES for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cc(F)cnc1Cl.

What is the InChIKey of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate?

The InChIKey is QKCVHGSWHBZUCO-SECBINFHSA-N. The full InChI is InChI=1S/C19H16ClFN6O4/c1-9(11-5-10(21)7-22-18(11)20)31-16(29)6-14-17(25-26-27(14)2)12-3-4-13-19(24-12)30-8-15(28)23-13/h3-5,7,9H,6,8H2,1-2H3,(H,23,28)/t9-/m1/s1.

What are the key properties of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate?

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate has a molecular weight of 446.83 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate is sourced from PubChem (CID 163579771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).