1-[3-[(2,3-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-imidazol-1-yl-4-methylpentan-1-one

C21H24F2N6O — CID 139015596

IUPAC1-[3-[(2,3-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-imidazol-1-yl-4-methylpentan-1-one
SMILESCC(C)CC(C(=O)N1CCn2c(Cc3cccc(F)c3F)nnc2C1)n1ccnc1
InChIInChI=1S/C21H24F2N6O/c1-14(2)10-17(28-7-6-24-13-28)21(30)27-8-9-29-18(25-26-19(29)12-27)11-15-4-3-5-16(22)20(15)23/h3-7,13-14,17H,8-12H2,1-2H3
InChIKeyQWNUIBAKOYHIBI-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.97
Rot. Bonds6

About 1-[3-[(2,3-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-imidazol-1-yl-4-methylpentan-1-one

1-[3-[(2,3-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-imidazol-1-yl-4-methylpentan-1-one (PubChem CID 139015596) has the molecular formula C21H24F2N6O and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[3-[(2,3-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-imidazol-1-yl-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[3-[(2,3-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-imidazol-1-yl-4-methylpentan-1-one
PubChem CID139015596
Molecular FormulaC21H24F2N6O
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name1-[3-[(2,3-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-imidazol-1-yl-4-methylpentan-1-one
SMILESCC(C)CC(C(=O)N1CCn2c(Cc3cccc(F)c3F)nnc2C1)n1ccnc1
InChIInChI=1S/C21H24F2N6O/c1-14(2)10-17(28-7-6-24-13-28)21(30)27-8-9-29-18(25-26-19(29)12-27)11-15-4-3-5-16(22)20(15)23/h3-7,13-14,17H,8-12H2,1-2H3
InChIKeyQWNUIBAKOYHIBI-UHFFFAOYSA-N
XLogP2.97
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(2,3-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-imidazol-1-yl-4-methylpentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,3-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-imidazol-1-yl-4-methylpentan-1-one?
The IUPAC name of 1-[3-[(2,3-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-imidazol-1-yl-4-methylpentan-1-one (CID 139015596) is 1-[3-[(2,3-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-imidazol-1-yl-4-methylpentan-1-one.
What is the SMILES notation for 1-[3-[(2,3-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-imidazol-1-yl-4-methylpentan-1-one?
The canonical SMILES for 1-[3-[(2,3-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-imidazol-1-yl-4-methylpentan-1-one is CC(C)CC(C(=O)N1CCn2c(Cc3cccc(F)c3F)nnc2C1)n1ccnc1.
What is the InChIKey of 1-[3-[(2,3-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-imidazol-1-yl-4-methylpentan-1-one?
The InChIKey is QWNUIBAKOYHIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O/c1-14(2)10-17(28-7-6-24-13-28)21(30)27-8-9-29-18(25-26-19(29)12-27)11-15-4-3-5-16(22)20(15)23/h3-7,13-14,17H,8-12H2,1-2H3.
What are the key properties of 1-[3-[(2,3-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-imidazol-1-yl-4-methylpentan-1-one?
1-[3-[(2,3-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-imidazol-1-yl-4-methylpentan-1-one has a molecular weight of 414.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,3-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-imidazol-1-yl-4-methylpentan-1-one is sourced from PubChem (CID 139015596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).