2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid

C17H16ClFN2O3 — CID 118492364

IUPAC2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid
SMILESCCC(C(=O)O)C1CNC(=O)c2cc(-c3cc(Cl)ccc3F)cn21
InChIInChI=1S/C17H16ClFN2O3/c1-2-11(17(23)24)15-7-20-16(22)14-5-9(8-21(14)15)12-6-10(18)3-4-13(12)19/h3-6,8,11,15H,2,7H2,1H3,(H,20,22)(H,23,24)
InChIKeyYFINAPPYJWKEBQ-UHFFFAOYSA-N
MW350.78 g/mol
LogP3.34
Rot. Bonds4

About 2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid

2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid (PubChem CID 118492364) has the molecular formula C17H16ClFN2O3 and a molecular weight of 350.78 g/mol. Its IUPAC name is 2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid
PubChem CID118492364
Molecular FormulaC17H16ClFN2O3
Molecular Weight350.78 g/mol
Exact Mass350.08
IUPAC Name2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid
SMILESCCC(C(=O)O)C1CNC(=O)c2cc(-c3cc(Cl)ccc3F)cn21
InChIInChI=1S/C17H16ClFN2O3/c1-2-11(17(23)24)15-7-20-16(22)14-5-9(8-21(14)15)12-6-10(18)3-4-13(12)19/h3-6,8,11,15H,2,7H2,1H3,(H,20,22)(H,23,24)
InChIKeyYFINAPPYJWKEBQ-UHFFFAOYSA-N
XLogP3.34
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]acetamide
CID 71533687
2-((S)-7-(3-Chlorophenyl)-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl)-N-((S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl)acetamide
CID 71547862
[2-(3,4-Dichloro-benzyl)-1,3-dioxo-1,2,3,4-tetrahydro-pyrrolo[1,2-a]pyrazin-4-yl]-acetic acid
CID 10642706
N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 25189699
N-(cyclohexylmethyl)-2-[7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide
CID 45110412
2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide
CID 71547606
2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide
CID 71547773
N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]-2-[(4S)-7-(3,4-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide
CID 71547864
N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]-2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide
CID 71547950
2-[(4S)-7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 72697202
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-chloropyridine-2-carbonyl)amino]-2-(methoxymethyl)pentanoic acid
CID 118252237
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanoic acid
CID 118252444

Frequently Asked Questions

What is the IUPAC name of 2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid?
The IUPAC name of 2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid (CID 118492364) is 2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid.
What is the SMILES notation for 2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid?
The canonical SMILES for 2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid is CCC(C(=O)O)C1CNC(=O)c2cc(-c3cc(Cl)ccc3F)cn21.
What is the InChIKey of 2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid?
The InChIKey is YFINAPPYJWKEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O3/c1-2-11(17(23)24)15-7-20-16(22)14-5-9(8-21(14)15)12-6-10(18)3-4-13(12)19/h3-6,8,11,15H,2,7H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid?
2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid has a molecular weight of 350.78 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid is sourced from PubChem (CID 118492364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).