(4S)-4-(2-aminoethyl)-6-(4-methylsulfanylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C23H22F3N3O2S — CID 71522928

IUPAC(4S)-4-(2-aminoethyl)-6-(4-methylsulfanylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCSc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1
InChIInChI=1S/C23H22F3N3O2S/c1-32-18-7-5-14(6-8-18)21-19(15-3-2-4-17(11-15)31-23(24,25)26)12-20-22(30)28-13-16(9-10-27)29(20)21/h2-8,11-12,16H,9-10,13,27H2,1H3,(H,28,30)/t16-/m0/s1
InChIKeyJIQHIGWAELIAMV-INIZCTEOSA-N
MW461.51 g/mol
LogP5.08
Rot. Bonds6

About (4S)-4-(2-aminoethyl)-6-(4-methylsulfanylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

(4S)-4-(2-aminoethyl)-6-(4-methylsulfanylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 71522928) has the molecular formula C23H22F3N3O2S and a molecular weight of 461.51 g/mol. Its IUPAC name is (4S)-4-(2-aminoethyl)-6-(4-methylsulfanylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(4S)-4-(2-aminoethyl)-6-(4-methylsulfanylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID71522928
Molecular FormulaC23H22F3N3O2S
Molecular Weight461.51 g/mol
Exact Mass461.14
IUPAC Name(4S)-4-(2-aminoethyl)-6-(4-methylsulfanylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCSc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1
InChIInChI=1S/C23H22F3N3O2S/c1-32-18-7-5-14(6-8-18)21-19(15-3-2-4-17(11-15)31-23(24,25)26)12-20-22(30)28-13-16(9-10-27)29(20)21/h2-8,11-12,16H,9-10,13,27H2,1H3,(H,28,30)/t16-/m0/s1
InChIKeyJIQHIGWAELIAMV-INIZCTEOSA-N
XLogP5.08
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(2-aminoethyl)-6-(3-phenylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71522845
(4S)-4-(2-aminoethyl)-6-[4-(2-methylpropoxy)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71522764
(4S)-4-(2-aminoethyl)-6-(3-chloro-4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride
CID 90373944
4-(2-aminoethyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 78097151
4-(2-aminoethyl)-6-cyclopropyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71523478
methyl 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzoate
CID 89487494
4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]-N-methylbenzamide
CID 71522392
2-[2-[(4S)-6-(4-methylsulfonylphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]guanidine;hydrochloride
CID 89487640
tert-butyl-[3-[(4S)-6-(4-hydroxyphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid
CID 118492369
tert-butyl-[3-[(4S)-6-[4-(hydroxymethyl)phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid
CID 118492446
4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71523179
4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride
CID 90373947

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-aminoethyl)-6-(4-methylsulfanylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (4S)-4-(2-aminoethyl)-6-(4-methylsulfanylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 71522928) is (4S)-4-(2-aminoethyl)-6-(4-methylsulfanylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (4S)-4-(2-aminoethyl)-6-(4-methylsulfanylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (4S)-4-(2-aminoethyl)-6-(4-methylsulfanylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is CSc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1.
What is the InChIKey of (4S)-4-(2-aminoethyl)-6-(4-methylsulfanylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is JIQHIGWAELIAMV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22F3N3O2S/c1-32-18-7-5-14(6-8-18)21-19(15-3-2-4-17(11-15)31-23(24,25)26)12-20-22(30)28-13-16(9-10-27)29(20)21/h2-8,11-12,16H,9-10,13,27H2,1H3,(H,28,30)/t16-/m0/s1.
What are the key properties of (4S)-4-(2-aminoethyl)-6-(4-methylsulfanylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4S)-4-(2-aminoethyl)-6-(4-methylsulfanylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 461.51 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-aminoethyl)-6-(4-methylsulfanylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 71522928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).