2-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile

C12H14F3N3O2 — CID 103368168

IUPAC2-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CN1CC(=O)N2CCCCC2C1=O)C(F)(F)F
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)8(5-16)6-17-7-10(19)18-4-2-1-3-9(18)11(17)20/h8-9H,1-4,6-7H2
InChIKeyYFMUFYPTMCCCKU-UHFFFAOYSA-N
MW289.26 g/mol
LogP0.91
Rot. Bonds2

About 2-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile

2-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103368168) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 2-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103368168
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name2-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CN1CC(=O)N2CCCCC2C1=O)C(F)(F)F
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)8(5-16)6-17-7-10(19)18-4-2-1-3-9(18)11(17)20/h8-9H,1-4,6-7H2
InChIKeyYFMUFYPTMCCCKU-UHFFFAOYSA-N
XLogP0.91
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile with MolForge

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Related Compounds

2-(2-amino-2-cyclopentylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 104747943
4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile
CID 115825026
2-[(2R)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 103935423
2-(2-cyclohexylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929577
2-(2-amino-2-cyclopropylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79941088
2-(3-amino-2-ethoxypropyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79941152
2-(2-cyclopentyl-2-oxoethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 113448954
2-acetamido-3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanoic acid
CID 79926747
2-[(2-fluorophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929487
2-(4-aminobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79941227
2-(3-oxobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79941128
2-[(2-methylcyclohexyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929325

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile (CID 103368168) is 2-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile is N#CC(CN1CC(=O)N2CCCCC2C1=O)C(F)(F)F.
What is the InChIKey of 2-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is YFMUFYPTMCCCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-12(14,15)8(5-16)6-17-7-10(19)18-4-2-1-3-9(18)11(17)20/h8-9H,1-4,6-7H2.
What are the key properties of 2-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile?
2-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 289.26 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103368168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).