6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one

C23H20F2N2O4S — CID 139341544

IUPAC6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ccn23)c1
InChIInChI=1S/C23H20F2N2O4S/c1-3-32(29,30)13-15-4-6-20(31-21-7-5-16(24)12-18(21)25)17(11-15)19-10-14(2)22-23(28)26-8-9-27(19)22/h4-12H,3,13H2,1-2H3,(H,26,28)
InChIKeyRCEKDEUQEASJSC-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.61
Rot. Bonds6

About 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one

6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 139341544) has the molecular formula C23H20F2N2O4S and a molecular weight of 458.49 g/mol. Its IUPAC name is 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID139341544
Molecular FormulaC23H20F2N2O4S
Molecular Weight458.49 g/mol
Exact Mass458.11
IUPAC Name6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ccn23)c1
InChIInChI=1S/C23H20F2N2O4S/c1-3-32(29,30)13-15-4-6-20(31-21-7-5-16(24)12-18(21)25)17(11-15)19-10-14(2)22-23(28)26-8-9-27(19)22/h4-12H,3,13H2,1-2H3,(H,26,28)
InChIKeyRCEKDEUQEASJSC-UHFFFAOYSA-N
XLogP4.61
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 139341544) is 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one is CCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ccn23)c1.
What is the InChIKey of 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is RCEKDEUQEASJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O4S/c1-3-32(29,30)13-15-4-6-20(31-21-7-5-16(24)12-18(21)25)17(11-15)19-10-14(2)22-23(28)26-8-9-27(19)22/h4-12H,3,13H2,1-2H3,(H,26,28).
What are the key properties of 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 458.49 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 139341544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).