(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid

C15H12F3N3O3 — CID 162607850

IUPAC(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid
SMILESN[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(C(=O)O)ccn21
InChIInChI=1S/C15H12F3N3O3/c16-15(17,18)8-1-3-9(4-2-8)21-7-11(19)20-6-5-10(14(23)24)12(20)13(21)22/h1-6,11H,7,19H2,(H,23,24)/t11-/m1/s1
InChIKeyPBVTWRHDMRACOI-LLVKDONJSA-N
MW339.27 g/mol
LogP2.32
Rot. Bonds2

About (4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid

(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid (PubChem CID 162607850) has the molecular formula C15H12F3N3O3 and a molecular weight of 339.27 g/mol. Its IUPAC name is (4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid
PubChem CID162607850
Molecular FormulaC15H12F3N3O3
Molecular Weight339.27 g/mol
Exact Mass339.08
IUPAC Name(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid
SMILESN[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(C(=O)O)ccn21
InChIInChI=1S/C15H12F3N3O3/c16-15(17,18)8-1-3-9(4-2-8)21-7-11(19)20-6-5-10(14(23)24)12(20)13(21)22/h1-6,11H,7,19H2,(H,23,24)/t11-/m1/s1
InChIKeyPBVTWRHDMRACOI-LLVKDONJSA-N
XLogP2.32
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid
CID 142336780
(4R)-4-amino-N-[4-(methylsulfonimidoyl)phenyl]-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 162607852
tert-butyl N-[5-[[(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbonyl]amino]-2-pyridinyl]carbamate
CID 142336716
ethyl 4-[[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbonyl]amino]piperidine-1-carboxylate
CID 142336797
(4S)-4-methyl-N-(2-methyl-3-pyridinyl)-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 142336701
(4R)-4-amino-6-methyl-1-oxo-N-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 142336682
4-amino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 43521061
2-fluoro-5-[2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]benzoic acid
CID 10044520
(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 154498751
1-oxo-N-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 134463452
1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904485
(7R)-7-amino-3-(3-phenylimidazo[1,2-a]pyridin-6-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 170024725

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The IUPAC name of (4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid (CID 162607850) is (4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid.
What is the SMILES notation for (4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The canonical SMILES for (4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid is N[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(C(=O)O)ccn21.
What is the InChIKey of (4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The InChIKey is PBVTWRHDMRACOI-LLVKDONJSA-N. The full InChI is InChI=1S/C15H12F3N3O3/c16-15(17,18)8-1-3-9(4-2-8)21-7-11(19)20-6-5-10(14(23)24)12(20)13(21)22/h1-6,11H,7,19H2,(H,23,24)/t11-/m1/s1.
What are the key properties of (4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid?
(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid has a molecular weight of 339.27 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid is sourced from PubChem (CID 162607850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).