8-[6-(2,2-difluoroethylamino)-5-methanimidoylpyrazin-2-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one

C21H23F5N8O — CID 176613632

IUPAC8-[6-(2,2-difluoroethylamino)-5-methanimidoylpyrazin-2-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILES[H]/N=C/c1ncc(N2CCC3(CCN(Cc4cnc(C(F)(F)F)cn4)C3=O)CC2)nc1NCC(F)F
InChIInChI=1S/C21H23F5N8O/c22-16(23)10-31-18-14(7-27)29-11-17(32-18)33-4-1-20(2-5-33)3-6-34(19(20)35)12-13-8-30-15(9-28-13)21(24,25)26/h7-9,11,16,27H,1-6,10,12H2,(H,31,32)/b27-7+
InChIKeyIUALSROSANDBSV-OAHLVZFQSA-N
MW498.46 g/mol
LogP2.98
Rot. Bonds7

About 8-[6-(2,2-difluoroethylamino)-5-methanimidoylpyrazin-2-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one

8-[6-(2,2-difluoroethylamino)-5-methanimidoylpyrazin-2-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 176613632) has the molecular formula C21H23F5N8O and a molecular weight of 498.46 g/mol. Its IUPAC name is 8-[6-(2,2-difluoroethylamino)-5-methanimidoylpyrazin-2-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[6-(2,2-difluoroethylamino)-5-methanimidoylpyrazin-2-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID176613632
Molecular FormulaC21H23F5N8O
Molecular Weight498.46 g/mol
Exact Mass498.19
IUPAC Name8-[6-(2,2-difluoroethylamino)-5-methanimidoylpyrazin-2-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILES[H]/N=C/c1ncc(N2CCC3(CCN(Cc4cnc(C(F)(F)F)cn4)C3=O)CC2)nc1NCC(F)F
InChIInChI=1S/C21H23F5N8O/c22-16(23)10-31-18-14(7-27)29-11-17(32-18)33-4-1-20(2-5-33)3-6-34(19(20)35)12-13-8-30-15(9-28-13)21(24,25)26/h7-9,11,16,27H,1-6,10,12H2,(H,31,32)/b27-7+
InChIKeyIUALSROSANDBSV-OAHLVZFQSA-N
XLogP2.98
TPSA110.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[6-(2,2-difluoroethylamino)-5-methanimidoylpyrazin-2-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[6-(2,2-difluoroethylamino)-5-methanimidoylpyrazin-2-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 176613632) is 8-[6-(2,2-difluoroethylamino)-5-methanimidoylpyrazin-2-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[6-(2,2-difluoroethylamino)-5-methanimidoylpyrazin-2-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[6-(2,2-difluoroethylamino)-5-methanimidoylpyrazin-2-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one is [H]/N=C/c1ncc(N2CCC3(CCN(Cc4cnc(C(F)(F)F)cn4)C3=O)CC2)nc1NCC(F)F.
What is the InChIKey of 8-[6-(2,2-difluoroethylamino)-5-methanimidoylpyrazin-2-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is IUALSROSANDBSV-OAHLVZFQSA-N. The full InChI is InChI=1S/C21H23F5N8O/c22-16(23)10-31-18-14(7-27)29-11-17(32-18)33-4-1-20(2-5-33)3-6-34(19(20)35)12-13-8-30-15(9-28-13)21(24,25)26/h7-9,11,16,27H,1-6,10,12H2,(H,31,32)/b27-7+.
What are the key properties of 8-[6-(2,2-difluoroethylamino)-5-methanimidoylpyrazin-2-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
8-[6-(2,2-difluoroethylamino)-5-methanimidoylpyrazin-2-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 498.46 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(2,2-difluoroethylamino)-5-methanimidoylpyrazin-2-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 176613632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).