(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one

C17H18F5N5O — CID 10222794

IUPAC(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2CC(F)(F)F)C1)Cc1cc(F)ccc1F
InChIInChI=1S/C17H18F5N5O/c18-11-1-2-13(19)10(5-11)6-12(23)7-16(28)26-3-4-27-14(8-17(20,21)22)24-25-15(27)9-26/h1-2,5,12H,3-4,6-9,23H2/t12-/m1/s1
InChIKeyBWCPOKQHENWHOY-GFCCVEGCSA-N
MW403.36 g/mol
LogP1.96
Rot. Bonds5

About (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (PubChem CID 10222794) has the molecular formula C17H18F5N5O and a molecular weight of 403.36 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
PubChem CID10222794
Molecular FormulaC17H18F5N5O
Molecular Weight403.36 g/mol
Exact Mass403.14
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2CC(F)(F)F)C1)Cc1cc(F)ccc1F
InChIInChI=1S/C17H18F5N5O/c18-11-1-2-13(19)10(5-11)6-12(23)7-16(28)26-3-4-27-14(8-17(20,21)22)24-25-15(27)9-26/h1-2,5,12H,3-4,6-9,23H2/t12-/m1/s1
InChIKeyBWCPOKQHENWHOY-GFCCVEGCSA-N
XLogP1.96
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (CID 10222794) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is N[C@@H](CC(=O)N1CCn2c(nnc2CC(F)(F)F)C1)Cc1cc(F)ccc1F.
What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The InChIKey is BWCPOKQHENWHOY-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18F5N5O/c18-11-1-2-13(19)10(5-11)6-12(23)7-16(28)26-3-4-27-14(8-17(20,21)22)24-25-15(27)9-26/h1-2,5,12H,3-4,6-9,23H2/t12-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one has a molecular weight of 403.36 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is sourced from PubChem (CID 10222794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).