6-bromo-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-8-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrazin-1-one

C20H15BrF5N3O2 — CID 129219478

IUPAC6-bromo-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-8-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(Cn1ccn2c(Br)cc(-c3ccc(F)c(C(F)(F)F)c3)c2c1=O)N1CCC(F)C1
InChIInChI=1S/C20H15BrF5N3O2/c21-16-8-13(11-1-2-15(23)14(7-11)20(24,25)26)18-19(31)28(5-6-29(16)18)10-17(30)27-4-3-12(22)9-27/h1-2,5-8,12H,3-4,9-10H2
InChIKeyRVCXURSGGUVFBI-UHFFFAOYSA-N
MW504.25 g/mol
LogP4.26
Rot. Bonds3

About 6-bromo-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-8-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrazin-1-one

6-bromo-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-8-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 129219478) has the molecular formula C20H15BrF5N3O2 and a molecular weight of 504.25 g/mol. Its IUPAC name is 6-bromo-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-8-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name6-bromo-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-8-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrazin-1-one
PubChem CID129219478
Molecular FormulaC20H15BrF5N3O2
Molecular Weight504.25 g/mol
Exact Mass503.03
IUPAC Name6-bromo-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-8-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(Cn1ccn2c(Br)cc(-c3ccc(F)c(C(F)(F)F)c3)c2c1=O)N1CCC(F)C1
InChIInChI=1S/C20H15BrF5N3O2/c21-16-8-13(11-1-2-15(23)14(7-11)20(24,25)26)18-19(31)28(5-6-29(16)18)10-17(30)27-4-3-12(22)9-27/h1-2,5-8,12H,3-4,9-10H2
InChIKeyRVCXURSGGUVFBI-UHFFFAOYSA-N
XLogP4.26
TPSA46.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.25
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridin-4-one
CID 129219519
5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-4-one
CID 129219870
7-(azetidin-1-yl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one
CID 129227716
5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[(E)-hydroxyiminomethyl]thieno[3,2-c]pyridin-4-one;5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxothieno[3,2-c]pyridine-7-carbaldehyde;hydroxylamine;hydrochloride
CID 172975284
7-(chloromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;7-(diethylaminomethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;N-ethylethanamine
CID 158942888
3-(4-fluoro-3-methylphenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 154954704
3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 129227736
3-(3-chloro-4-fluorophenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 129227424
1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 111561298
3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one
CID 145329759
3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1H-pyrrolo[3,2-c]pyridin-4-one;ethane
CID 145329666
8-(3,4-dichlorophenyl)-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]isoquinolin-1-one
CID 129227777

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-8-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 6-bromo-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-8-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrazin-1-one (CID 129219478) is 6-bromo-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-8-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 6-bromo-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-8-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 6-bromo-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-8-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrazin-1-one is O=C(Cn1ccn2c(Br)cc(-c3ccc(F)c(C(F)(F)F)c3)c2c1=O)N1CCC(F)C1.
What is the InChIKey of 6-bromo-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-8-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is RVCXURSGGUVFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF5N3O2/c21-16-8-13(11-1-2-15(23)14(7-11)20(24,25)26)18-19(31)28(5-6-29(16)18)10-17(30)27-4-3-12(22)9-27/h1-2,5-8,12H,3-4,9-10H2.
What are the key properties of 6-bromo-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-8-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrazin-1-one?
6-bromo-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-8-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 504.25 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-8-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 129219478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).