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

C16H13F3N2O3 — CID 142336780

IUPAC(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(C(=O)O)ccn21
InChIInChI=1S/C16H13F3N2O3/c1-9-8-21(11-4-2-10(3-5-11)16(17,18)19)14(22)13-12(15(23)24)6-7-20(9)13/h2-7,9H,8H2,1H3,(H,23,24)/t9-/m0/s1
InChIKeyXFKFEXOKVCOZKZ-VIFPVBQESA-N
MW338.29 g/mol
LogP3.43
Rot. Bonds2

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

(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid (PubChem CID 142336780) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is (4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid
PubChem CID142336780
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Name(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(C(=O)O)ccn21
InChIInChI=1S/C16H13F3N2O3/c1-9-8-21(11-4-2-10(3-5-11)16(17,18)19)14(22)13-12(15(23)24)6-7-20(9)13/h2-7,9H,8H2,1H3,(H,23,24)/t9-/m0/s1
InChIKeyXFKFEXOKVCOZKZ-VIFPVBQESA-N
XLogP3.43
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid
CID 162607850
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
methyl (4S)-7-iodo-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylate
CID 142336744
N-[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide
CID 142336811
N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 118693863
(4R)-4-amino-N-[4-(methylsulfonimidoyl)phenyl]-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 162607852
ethane;7-methyl-N-(oxetan-3-yl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 145008164
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
4-methyl-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 118693704
(7S)-3-[(E)-hydroxyiminomethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118696560
(7S)-3-(aminomethyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118700910

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The IUPAC name of (4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid (CID 142336780) is (4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid.
What is the SMILES notation for (4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The canonical SMILES for (4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid is C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(C(=O)O)ccn21.
What is the InChIKey of (4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The InChIKey is XFKFEXOKVCOZKZ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-9-8-21(11-4-2-10(3-5-11)16(17,18)19)14(22)13-12(15(23)24)6-7-20(9)13/h2-7,9H,8H2,1H3,(H,23,24)/t9-/m0/s1.
What are the key properties of (4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid?
(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid has a molecular weight of 338.29 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid is sourced from PubChem (CID 142336780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).