[4-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]phenyl]boronic acid

C20H18BF3N4O4 — CID 150334031

IUPAC[4-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]phenyl]boronic acid
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(-c2ccc(B(O)O)cc2)n1
InChIInChI=1S/C20H18BF3N4O4/c1-10-2-5-12(19(30,18(26)29)20(22,23)24)8-14(10)15-9-27-17(25)16(28-15)11-3-6-13(7-4-11)21(31)32/h2-9,30-32H,1H3,(H2,25,27)(H2,26,29)
InChIKeyGQHCAZFHBVICIP-UHFFFAOYSA-N
MW446.19 g/mol
LogP0.62
Rot. Bonds5

About [4-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]phenyl]boronic acid

[4-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]phenyl]boronic acid (PubChem CID 150334031) has the molecular formula C20H18BF3N4O4 and a molecular weight of 446.19 g/mol. Its IUPAC name is [4-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]phenyl]boronic acid
PubChem CID150334031
Molecular FormulaC20H18BF3N4O4
Molecular Weight446.19 g/mol
Exact Mass446.14
IUPAC Name[4-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]phenyl]boronic acid
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(-c2ccc(B(O)O)cc2)n1
InChIInChI=1S/C20H18BF3N4O4/c1-10-2-5-12(19(30,18(26)29)20(22,23)24)8-14(10)15-9-27-17(25)16(28-15)11-3-6-13(7-4-11)21(31)32/h2-9,30-32H,1H3,(H2,25,27)(H2,26,29)
InChIKeyGQHCAZFHBVICIP-UHFFFAOYSA-N
XLogP0.62
TPSA155.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.19
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]phenyl]boronic acid with MolForge

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Related Compounds

4'-(5-Aminopyrazin-2-yl)-3'-fluoro-4-(trifluoromethyl)biphenyl-2-carboxylic acid
CID 90313214
US10738057, Example 82
CID 138561469
US10738057, Example 89
CID 138561488
US10738057, Example 118
CID 138561498
US10738057, Example 255
CID 138619343
US11046658, Example 110
CID 148017736
US11046658, Example 98
CID 148590503
US11046658, Example 7
CID 149380624
US11046658, Example 69
CID 149547652
US11046658, Example 64
CID 149648297
US11046658, Example 92
CID 149886579
US11046658, Example 79
CID 149918044

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]phenyl]boronic acid?
The IUPAC name of [4-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]phenyl]boronic acid (CID 150334031) is [4-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]phenyl]boronic acid?
The canonical SMILES for [4-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]phenyl]boronic acid is Cc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(-c2ccc(B(O)O)cc2)n1.
What is the InChIKey of [4-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]phenyl]boronic acid?
The InChIKey is GQHCAZFHBVICIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BF3N4O4/c1-10-2-5-12(19(30,18(26)29)20(22,23)24)8-14(10)15-9-27-17(25)16(28-15)11-3-6-13(7-4-11)21(31)32/h2-9,30-32H,1H3,(H2,25,27)(H2,26,29).
What are the key properties of [4-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]phenyl]boronic acid?
[4-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]phenyl]boronic acid has a molecular weight of 446.19 g/mol, XLogP of 0.62, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]phenyl]boronic acid is sourced from PubChem (CID 150334031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).