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

C21H16F2N2O4S — CID 139341553

IUPAC6-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCc1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIInChI=1S/C21H16F2N2O4S/c1-12-9-17(25-8-7-24-21(26)20(12)25)15-11-14(30(2,27)28)4-6-18(15)29-19-5-3-13(22)10-16(19)23/h3-11H,1-2H3,(H,24,26)
InChIKeyCNQWEWLNIPIGOJ-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.08
Rot. Bonds4

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

6-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 139341553) has the molecular formula C21H16F2N2O4S and a molecular weight of 430.43 g/mol. Its IUPAC name is 6-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name6-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID139341553
Molecular FormulaC21H16F2N2O4S
Molecular Weight430.43 g/mol
Exact Mass430.08
IUPAC Name6-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCc1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIInChI=1S/C21H16F2N2O4S/c1-12-9-17(25-8-7-24-21(26)20(12)25)15-11-14(30(2,27)28)4-6-18(15)29-19-5-3-13(22)10-16(19)23/h3-11H,1-2H3,(H,24,26)
InChIKeyCNQWEWLNIPIGOJ-UHFFFAOYSA-N
XLogP4.08
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.08
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-methylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 6-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 139341553) is 6-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 6-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 6-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one is Cc1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12.
What is the InChIKey of 6-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is CNQWEWLNIPIGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O4S/c1-12-9-17(25-8-7-24-21(26)20(12)25)15-11-14(30(2,27)28)4-6-18(15)29-19-5-3-13(22)10-16(19)23/h3-11H,1-2H3,(H,24,26).
What are the key properties of 6-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
6-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 430.43 g/mol, XLogP of 4.08, 4 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-methylsulfonylphenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 139341553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).