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

C21H22F2N5NaO3 — CID 171100958

IUPACsodium;1-[6-(cyclopentylamino)-3-pyridinyl]-3-methoxypyridin-2-one;5-(difluoromethoxy)-2H-pyrazin-2-ide
SMILESCOc1cccn(-c2ccc(NC3CCCC3)nc2)c1=O.FC(F)Oc1cn[c-]cn1.[Na+]
InChIInChI=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
InChIKeyIANNIWLVIIHXAG-UHFFFAOYSA-N
MW453.43 g/mol
LogP0.48
Rot. Bonds6

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 Namesodium;1-[6-(cyclopentylamino)-3-pyridinyl]-3-methoxypyridin-2-one;5-(difluoromethoxy)-2H-pyrazin-2-ide
PubChem CID171100958
Molecular FormulaC21H22F2N5NaO3
Molecular Weight453.43 g/mol
Exact Mass453.16
IUPAC Namesodium;1-[6-(cyclopentylamino)-3-pyridinyl]-3-methoxypyridin-2-one;5-(difluoromethoxy)-2H-pyrazin-2-ide
SMILESCOc1cccn(-c2ccc(NC3CCCC3)nc2)c1=O.FC(F)Oc1cn[c-]cn1.[Na+]
InChIInChI=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
InChIKeyIANNIWLVIIHXAG-UHFFFAOYSA-N
XLogP0.48
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).