5-[methyl(3-methylbutyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid

C18H20F3N3O2 — CID 67504975

IUPAC5-[methyl(3-methylbutyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
SMILESCC(C)CCN(C)c1ncc(C(=O)O)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3N3O2/c1-11(2)8-9-24(3)16-15(23-14(10-22-16)17(25)26)12-4-6-13(7-5-12)18(19,20)21/h4-7,10-11H,8-9H2,1-3H3,(H,25,26)
InChIKeyQEWVPFBRZJGCSB-UHFFFAOYSA-N
MW367.37 g/mol
LogP4.34
Rot. Bonds6

About 5-[methyl(3-methylbutyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid

5-[methyl(3-methylbutyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid (PubChem CID 67504975) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 5-[methyl(3-methylbutyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[methyl(3-methylbutyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
PubChem CID67504975
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name5-[methyl(3-methylbutyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
SMILESCC(C)CCN(C)c1ncc(C(=O)O)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3N3O2/c1-11(2)8-9-24(3)16-15(23-14(10-22-16)17(25)26)12-4-6-13(7-5-12)18(19,20)21/h4-7,10-11H,8-9H2,1-3H3,(H,25,26)
InChIKeyQEWVPFBRZJGCSB-UHFFFAOYSA-N
XLogP4.34
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[Ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid
CID 118343100
5-[Ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid
CID 118343136
6-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrazine-2-carboxylic acid
CID 122181981
3-amino-6-[4-(diethylaminomethyl)phenyl]-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]pyrazine-2-carboxamide
CID 168277841
3-amino-6-[4-[(dimethylamino)methyl]phenyl]-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]pyrazine-2-carboxamide
CID 168291681
(R)-4-[6-(4-fluoro-phenyl)-4,5-dimethyl-pyridazin-3-yl]-2-methyl-3,4,5,6-tetrahydro-2H-[1,2']bipyrazinyl-5'-carboxylic acid
CID 68571886
(R)-4-[6-(4-trifluoromethyl-phenyl)-4,5-dimethyl-pyridazin-3-yl]-2-methyl-3,4,5,6-tetrahydro-2H-[1,2']bipyrazinyl-5'-carboxylic acid
CID 70928939
5-Phenylpyrazine-2-carboxylic acid
CID 13317179
8-(4-Fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylic acid
CID 90488025
Sodium 3-[benzyl(methyl)amino]pyrazine-2-carboxylate
CID 168282886
5-[3-(1-Pyrrolidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid
CID 77097061
6-(4-Fluorophenyl)imidazo[1,2-a]pyridine-2-carboxylic acid
CID 42689995

Frequently Asked Questions

What is the IUPAC name of 5-[methyl(3-methylbutyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[methyl(3-methylbutyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid (CID 67504975) is 5-[methyl(3-methylbutyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[methyl(3-methylbutyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[methyl(3-methylbutyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid is CC(C)CCN(C)c1ncc(C(=O)O)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[methyl(3-methylbutyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
The InChIKey is QEWVPFBRZJGCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-11(2)8-9-24(3)16-15(23-14(10-22-16)17(25)26)12-4-6-13(7-5-12)18(19,20)21/h4-7,10-11H,8-9H2,1-3H3,(H,25,26).
What are the key properties of 5-[methyl(3-methylbutyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
5-[methyl(3-methylbutyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid has a molecular weight of 367.37 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(3-methylbutyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 67504975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).