5-[(4,4,4-trifluoro-1-hydroxybutan-2-yl)amino]pyrazine-2-carboxylic acid

C9H10F3N3O3 — CID 122054589

IUPAC5-[(4,4,4-trifluoro-1-hydroxybutan-2-yl)amino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NC(CO)CC(F)(F)F)cn1
InChIInChI=1S/C9H10F3N3O3/c10-9(11,12)1-5(4-16)15-7-3-13-6(2-14-7)8(17)18/h2-3,5,16H,1,4H2,(H,14,15)(H,17,18)
InChIKeyJPHWTFGLSBMWJA-UHFFFAOYSA-N
MW265.19 g/mol
LogP0.90
Rot. Bonds5

About 5-[(4,4,4-trifluoro-1-hydroxybutan-2-yl)amino]pyrazine-2-carboxylic acid

5-[(4,4,4-trifluoro-1-hydroxybutan-2-yl)amino]pyrazine-2-carboxylic acid (PubChem CID 122054589) has the molecular formula C9H10F3N3O3 and a molecular weight of 265.19 g/mol. Its IUPAC name is 5-[(4,4,4-trifluoro-1-hydroxybutan-2-yl)amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4,4,4-trifluoro-1-hydroxybutan-2-yl)amino]pyrazine-2-carboxylic acid
PubChem CID122054589
Molecular FormulaC9H10F3N3O3
Molecular Weight265.19 g/mol
Exact Mass265.07
IUPAC Name5-[(4,4,4-trifluoro-1-hydroxybutan-2-yl)amino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NC(CO)CC(F)(F)F)cn1
InChIInChI=1S/C9H10F3N3O3/c10-9(11,12)1-5(4-16)15-7-3-13-6(2-14-7)8(17)18/h2-3,5,16H,1,4H2,(H,14,15)(H,17,18)
InChIKeyJPHWTFGLSBMWJA-UHFFFAOYSA-N
XLogP0.90
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,4,4-trifluoro-1-hydroxybutan-2-yl)amino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(4,4,4-trifluoro-1-hydroxybutan-2-yl)amino]pyrazine-2-carboxylic acid (CID 122054589) is 5-[(4,4,4-trifluoro-1-hydroxybutan-2-yl)amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(4,4,4-trifluoro-1-hydroxybutan-2-yl)amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(4,4,4-trifluoro-1-hydroxybutan-2-yl)amino]pyrazine-2-carboxylic acid is O=C(O)c1cnc(NC(CO)CC(F)(F)F)cn1.
What is the InChIKey of 5-[(4,4,4-trifluoro-1-hydroxybutan-2-yl)amino]pyrazine-2-carboxylic acid?
The InChIKey is JPHWTFGLSBMWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3/c10-9(11,12)1-5(4-16)15-7-3-13-6(2-14-7)8(17)18/h2-3,5,16H,1,4H2,(H,14,15)(H,17,18).
What are the key properties of 5-[(4,4,4-trifluoro-1-hydroxybutan-2-yl)amino]pyrazine-2-carboxylic acid?
5-[(4,4,4-trifluoro-1-hydroxybutan-2-yl)amino]pyrazine-2-carboxylic acid has a molecular weight of 265.19 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4,4-trifluoro-1-hydroxybutan-2-yl)amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122054589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).