4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid

C23H21ClF3N3O3 — CID 90374351

IUPAC4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
SMILESNCCC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20ClN3O.C2HF3O2/c22-16-8-4-7-15(11-16)18-12-19-21(26)24-13-17(9-10-23)25(19)20(18)14-5-2-1-3-6-14;3-2(4,5)1(6)7/h1-8,11-12,17H,9-10,13,23H2,(H,24,26);(H,6,7)
InChIKeyRLGXXZHKFMLUHL-UHFFFAOYSA-N
MW479.89 g/mol
LogP4.74
Rot. Bonds4

About 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid

4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid (PubChem CID 90374351) has the molecular formula C23H21ClF3N3O3 and a molecular weight of 479.89 g/mol. Its IUPAC name is 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
PubChem CID90374351
Molecular FormulaC23H21ClF3N3O3
Molecular Weight479.89 g/mol
Exact Mass479.12
IUPAC Name4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
SMILESNCCC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20ClN3O.C2HF3O2/c22-16-8-4-7-15(11-16)18-12-19-21(26)24-13-17(9-10-23)25(19)20(18)14-5-2-1-3-6-14;3-2(4,5)1(6)7/h1-8,11-12,17H,9-10,13,23H2,(H,24,26);(H,6,7)
InChIKeyRLGXXZHKFMLUHL-UHFFFAOYSA-N
XLogP4.74
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71523095
(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)-7-(3-chlorophenyl)-6-phenyl-4-[2-[[(3S)-piperidin-3-yl]amino]ethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 89487323
(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
(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
2-[(4S)-7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide
CID 89487826
tert-butyl-[2-[(4S)-6-[4-[(dimethylamino)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid;2,2,2-trifluoroacetic acid
CID 118492377
N-[2-(dimethylamino)ethyl]-4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzamide;2,2,2-trifluoroacetic acid
CID 90374593
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
tert-butyl-[2-[(4S)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid
CID 118492401
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

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid (CID 90374351) is 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid is NCCC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is RLGXXZHKFMLUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O.C2HF3O2/c22-16-8-4-7-15(11-16)18-12-19-21(26)24-13-17(9-10-23)25(19)20(18)14-5-2-1-3-6-14;3-2(4,5)1(6)7/h1-8,11-12,17H,9-10,13,23H2,(H,24,26);(H,6,7).
What are the key properties of 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?
4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 479.89 g/mol, XLogP of 4.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-7-(3-chlorophenyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90374351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).