methyl 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzoate

C24H21F3N2O5 — CID 89487494

IUPACmethyl 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2C(CCO)CNC3=O)cc1
InChIInChI=1S/C24H21F3N2O5/c1-33-23(32)15-7-5-14(6-8-15)21-19(16-3-2-4-18(11-16)34-24(25,26)27)12-20-22(31)28-13-17(9-10-30)29(20)21/h2-8,11-12,17,30H,9-10,13H2,1H3,(H,28,31)
InChIKeyJYUGYFZVYYPDOV-UHFFFAOYSA-N
MW474.44 g/mol
LogP4.17
Rot. Bonds6

About methyl 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzoate

methyl 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzoate (PubChem CID 89487494) has the molecular formula C24H21F3N2O5 and a molecular weight of 474.44 g/mol. Its IUPAC name is methyl 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzoate
PubChem CID89487494
Molecular FormulaC24H21F3N2O5
Molecular Weight474.44 g/mol
Exact Mass474.14
IUPAC Namemethyl 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2C(CCO)CNC3=O)cc1
InChIInChI=1S/C24H21F3N2O5/c1-33-23(32)15-7-5-14(6-8-15)21-19(16-3-2-4-18(11-16)34-24(25,26)27)12-20-22(31)28-13-17(9-10-30)29(20)21/h2-8,11-12,17,30H,9-10,13H2,1H3,(H,28,31)
InChIKeyJYUGYFZVYYPDOV-UHFFFAOYSA-N
XLogP4.17
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
(4S)-4-(2-aminoethyl)-6-(4-methylsulfanylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71522928
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
2-[6-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl 2,2,2-trifluoroacetate
CID 89487778
(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-phenylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71522845
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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzoate?
The IUPAC name of 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) is methyl 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzoate?
The canonical SMILES for methyl 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzoate is COC(=O)c1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2C(CCO)CNC3=O)cc1.
What is the InChIKey of methyl 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzoate?
The InChIKey is JYUGYFZVYYPDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O5/c1-33-23(32)15-7-5-14(6-8-15)21-19(16-3-2-4-18(11-16)34-24(25,26)27)12-20-22(31)28-13-17(9-10-30)29(20)21/h2-8,11-12,17,30H,9-10,13H2,1H3,(H,28,31).
What are the key properties of methyl 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzoate?
methyl 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzoate has a molecular weight of 474.44 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzoate is sourced from PubChem (CID 89487494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).