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

C16H18BrF2N5O — CID 58810126

IUPAC(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one
SMILESCc1nnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)c(Br)cc1F)C2
InChIInChI=1S/C16H18BrF2N5O/c1-9-21-22-15-8-23(2-3-24(9)15)16(25)6-11(20)4-10-5-14(19)12(17)7-13(10)18/h5,7,11H,2-4,6,8,20H2,1H3/t11-/m1/s1
InChIKeyVGUQCCWCPQUTSS-LLVKDONJSA-N
MW414.25 g/mol
LogP1.93
Rot. Bonds4

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

(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one (PubChem CID 58810126) has the molecular formula C16H18BrF2N5O and a molecular weight of 414.25 g/mol. Its IUPAC name is (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(3-methyl-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-(4-bromo-2,5-difluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one
PubChem CID58810126
Molecular FormulaC16H18BrF2N5O
Molecular Weight414.25 g/mol
Exact Mass413.07
IUPAC Name(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one
SMILESCc1nnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)c(Br)cc1F)C2
InChIInChI=1S/C16H18BrF2N5O/c1-9-21-22-15-8-23(2-3-24(9)15)16(25)6-11(20)4-10-5-14(19)12(17)7-13(10)18/h5,7,11H,2-4,6,8,20H2,1H3/t11-/m1/s1
InChIKeyVGUQCCWCPQUTSS-LLVKDONJSA-N
XLogP1.93
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(3-methyl-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-(4-bromo-2,5-difluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one (CID 58810126) is (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(3-methyl-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-(4-bromo-2,5-difluorophenyl)-1-(3-methyl-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-(4-bromo-2,5-difluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one is Cc1nnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)c(Br)cc1F)C2.
What is the InChIKey of (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one?
The InChIKey is VGUQCCWCPQUTSS-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18BrF2N5O/c1-9-21-22-15-8-23(2-3-24(9)15)16(25)6-11(20)4-10-5-14(19)12(17)7-13(10)18/h5,7,11H,2-4,6,8,20H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one?
(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one has a molecular weight of 414.25 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one is sourced from PubChem (CID 58810126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).