3-[(3,3,3-trifluoro-2,2-dimethylpropyl)carbamoyl]pyrazine-2-carboxylic acid

C11H12F3N3O3 — CID 167933861

IUPAC3-[(3,3,3-trifluoro-2,2-dimethylpropyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCC(C)(CNC(=O)c1nccnc1C(=O)O)C(F)(F)F
InChIInChI=1S/C11H12F3N3O3/c1-10(2,11(12,13)14)5-17-8(18)6-7(9(19)20)16-4-3-15-6/h3-4H,5H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXPSREKHEGOIBQW-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.49
Rot. Bonds4

About 3-[(3,3,3-trifluoro-2,2-dimethylpropyl)carbamoyl]pyrazine-2-carboxylic acid

3-[(3,3,3-trifluoro-2,2-dimethylpropyl)carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 167933861) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-[(3,3,3-trifluoro-2,2-dimethylpropyl)carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,3,3-trifluoro-2,2-dimethylpropyl)carbamoyl]pyrazine-2-carboxylic acid
PubChem CID167933861
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name3-[(3,3,3-trifluoro-2,2-dimethylpropyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCC(C)(CNC(=O)c1nccnc1C(=O)O)C(F)(F)F
InChIInChI=1S/C11H12F3N3O3/c1-10(2,11(12,13)14)5-17-8(18)6-7(9(19)20)16-4-3-15-6/h3-4H,5H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXPSREKHEGOIBQW-UHFFFAOYSA-N
XLogP1.49
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrazine-2,3-dicarboxylic acid monoamide
CID 556798
3-Allophanoylpyrazine-2-carboxylic acid
CID 273066
3-[[(E)-1-cyanoprop-1-en-2-yl]carbamoyl]pyrazine-2-carboxylic acid
CID 5714557
3-(4-Methylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 2809924
3-(Azepane-1-carbonyl)pyrazine-2-carboxylic acid
CID 2809925
3-(1-Cyanoprop-1-en-2-ylcarbamoyl)pyrazine-2-carboxylic acid
CID 2811188
3-{[3-(Morpholin-4-yl)propyl]carbamoyl}pyrazine-2-carboxylic acid
CID 22310200
3-(Piperidine-1-carbonyl)pyrazine-2-carboxylic acid
CID 25631470
5-(hydroxymethyl)-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazine-2-carboxamide
CID 156497776
3-[(3,3-Difluoropyrrolidin-1-yl)methyl]pyrazine-2-carboxylic acid
CID 156565666
3-(Trifluoromethyl)pyrazine-2-carboxamide;3-(trifluoromethyl)pyrazine-2-carboxylic acid
CID 157376149
5-(hydroxymethyl)-3-methyl-N-[2-oxo-2-(1,2,2-trifluoroethylamino)ethyl]pyrazine-2-carboxamide
CID 175321481

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3,3-trifluoro-2,2-dimethylpropyl)carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(3,3,3-trifluoro-2,2-dimethylpropyl)carbamoyl]pyrazine-2-carboxylic acid (CID 167933861) is 3-[(3,3,3-trifluoro-2,2-dimethylpropyl)carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(3,3,3-trifluoro-2,2-dimethylpropyl)carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(3,3,3-trifluoro-2,2-dimethylpropyl)carbamoyl]pyrazine-2-carboxylic acid is CC(C)(CNC(=O)c1nccnc1C(=O)O)C(F)(F)F.
What is the InChIKey of 3-[(3,3,3-trifluoro-2,2-dimethylpropyl)carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is XPSREKHEGOIBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-10(2,11(12,13)14)5-17-8(18)6-7(9(19)20)16-4-3-15-6/h3-4H,5H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(3,3,3-trifluoro-2,2-dimethylpropyl)carbamoyl]pyrazine-2-carboxylic acid?
3-[(3,3,3-trifluoro-2,2-dimethylpropyl)carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 291.23 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3,3-trifluoro-2,2-dimethylpropyl)carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 167933861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).