GNPARBWMBSBEJU-UHFFFAOYSA-N

C₁₇H₁₆F₄N₂O₆ — CID 158310227

About GNPARBWMBSBEJU-UHFFFAOYSA-N

GNPARBWMBSBEJU-UHFFFAOYSA-N (PubChem CID 158310227) has the molecular formula C₁₇H₁₆F₄N₂O₆ and a molecular weight of 420.32 g/mol. Its IUPAC name is methyl 5-hydroxypyridine-2-carboxylate;methyl 5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: GNPARBWMBSBEJU-UHFFFAOYSA-N
• PubChem CID: 158310227
• Molecular Formula: C₁₇H₁₆F₄N₂O₆
• Molecular Weight: 420.32 g/mol
• Exact Mass: 420.09
• IUPAC Name: methyl 5-hydroxypyridine-2-carboxylate;methyl 5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxylate
• SMILES: COC(=O)c1ccc(O)cn1.COC(=O)c1ccc(OCC(F)(F)C(F)F)cn1
• InChI: InChI=1S/C10H9F4NO3.C7H7NO3/c1-17-8(16)7-3-2-6(4-15-7)18-5-10(13,14)9(11)12;1-11-7(10)6-3-2-5(9)4-8-6/h2-4,9H,5H2,1H3;2-4,9H,1H3
• InChIKey: GNPARBWMBSBEJU-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 107.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.32
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of GNPARBWMBSBEJU-UHFFFAOYSA-N?

The IUPAC name of GNPARBWMBSBEJU-UHFFFAOYSA-N (CID 158310227) is methyl 5-hydroxypyridine-2-carboxylate;methyl 5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxylate.

What is the SMILES notation for GNPARBWMBSBEJU-UHFFFAOYSA-N?

The canonical SMILES for GNPARBWMBSBEJU-UHFFFAOYSA-N is COC(=O)c1ccc(O)cn1.COC(=O)c1ccc(OCC(F)(F)C(F)F)cn1.

What is the InChIKey of GNPARBWMBSBEJU-UHFFFAOYSA-N?

The InChIKey is GNPARBWMBSBEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO3.C7H7NO3/c1-17-8(16)7-3-2-6(4-15-7)18-5-10(13,14)9(11)12;1-11-7(10)6-3-2-5(9)4-8-6/h2-4,9H,5H2,1H3;2-4,9H,1H3.

What are the key properties of GNPARBWMBSBEJU-UHFFFAOYSA-N?

GNPARBWMBSBEJU-UHFFFAOYSA-N has a molecular weight of 420.32 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for GNPARBWMBSBEJU-UHFFFAOYSA-N is sourced from PubChem (CID 158310227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158310227 — identifiers, structure, computed properties (public domain)

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