Sodium;1-[6-(cyclopentylamino)-3-pyridinyl]-3-methoxypyridin-2-one;5-(difluoromethoxy)-2H-pyrazin-2-ide

C₂₁H₂₂F₂N₅NaO₃ — CID 171100958

About Sodium;1-[6-(cyclopentylamino)-3-pyridinyl]-3-methoxypyridin-2-one;5-(difluoromethoxy)-2H-pyrazin-2-ide

Sodium;1-[6-(cyclopentylamino)-3-pyridinyl]-3-methoxypyridin-2-one;5-(difluoromethoxy)-2H-pyrazin-2-ide (PubChem CID 171100958) has the molecular formula C₂₁H₂₂F₂N₅NaO₃ and a molecular weight of 453.43 g/mol. Its IUPAC name is sodium;1-[6-(cyclopentylamino)-3-pyridinyl]-3-methoxypyridin-2-one;5-(difluoromethoxy)-2H-pyrazin-2-ide.

Molecular Properties

• Compound Name: Sodium;1-[6-(cyclopentylamino)-3-pyridinyl]-3-methoxypyridin-2-one;5-(difluoromethoxy)-2H-pyrazin-2-ide
• PubChem CID: 171100958
• Molecular Formula: C₂₁H₂₂F₂N₅NaO₃
• Molecular Weight: 453.43 g/mol
• Exact Mass: 453.16
• IUPAC Name: sodium;1-[6-(cyclopentylamino)-3-pyridinyl]-3-methoxypyridin-2-one;5-(difluoromethoxy)-2H-pyrazin-2-ide
• SMILES: COc1cccn(-c2ccc(NC3CCCC3)nc2)c1=O.FC(F)Oc1cn[c-]cn1.[Na+]
• InChI: InChI=1S/C16H19N3O2.C5H3F2N2O.Na/c1-21-14-7-4-10-19(16(14)20)13-8-9-15(17-11-13)18-12-5-2-3-6-12;6-5(7)10-4-3-8-1-2-9-4;/h4,7-12H,2-3,5-6H2,1H3,(H,17,18);2-3,5H;/q;-1;+1
• InChIKey: IANNIWLVIIHXAG-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.43
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Sodium;1-[6-(cyclopentylamino)-3-pyridinyl]-3-methoxypyridin-2-one;5-(difluoromethoxy)-2H-pyrazin-2-ide?

The IUPAC name of Sodium;1-[6-(cyclopentylamino)-3-pyridinyl]-3-methoxypyridin-2-one;5-(difluoromethoxy)-2H-pyrazin-2-ide (CID 171100958) is sodium;1-[6-(cyclopentylamino)-3-pyridinyl]-3-methoxypyridin-2-one;5-(difluoromethoxy)-2H-pyrazin-2-ide.

What is the SMILES notation for Sodium;1-[6-(cyclopentylamino)-3-pyridinyl]-3-methoxypyridin-2-one;5-(difluoromethoxy)-2H-pyrazin-2-ide?

The canonical SMILES for Sodium;1-[6-(cyclopentylamino)-3-pyridinyl]-3-methoxypyridin-2-one;5-(difluoromethoxy)-2H-pyrazin-2-ide is COc1cccn(-c2ccc(NC3CCCC3)nc2)c1=O.FC(F)Oc1cn[c-]cn1.[Na+].

What is the InChIKey of Sodium;1-[6-(cyclopentylamino)-3-pyridinyl]-3-methoxypyridin-2-one;5-(difluoromethoxy)-2H-pyrazin-2-ide?

The InChIKey is IANNIWLVIIHXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2.C5H3F2N2O.Na/c1-21-14-7-4-10-19(16(14)20)13-8-9-15(17-11-13)18-12-5-2-3-6-12;6-5(7)10-4-3-8-1-2-9-4;/h4,7-12H,2-3,5-6H2,1H3,(H,17,18);2-3,5H;/q;-1;+1.

What are the key properties of Sodium;1-[6-(cyclopentylamino)-3-pyridinyl]-3-methoxypyridin-2-one;5-(difluoromethoxy)-2H-pyrazin-2-ide?

Sodium;1-[6-(cyclopentylamino)-3-pyridinyl]-3-methoxypyridin-2-one;5-(difluoromethoxy)-2H-pyrazin-2-ide has a molecular weight of 453.43 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium;1-[6-(cyclopentylamino)-3-pyridinyl]-3-methoxypyridin-2-one;5-(difluoromethoxy)-2H-pyrazin-2-ide is sourced from PubChem (CID 171100958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171100958 — identifiers, structure, computed properties (public domain)

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