6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one

C21H17F2N3O4S — CID 139341572

IUPAC6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCc1cc(-c2cc(CS(C)(=O)=O)cnc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIInChI=1S/C21H17F2N3O4S/c1-12-7-17(26-6-5-24-20(27)19(12)26)15-8-13(11-31(2,28)29)10-25-21(15)30-18-4-3-14(22)9-16(18)23/h3-10H,11H2,1-2H3,(H,24,27)
InChIKeyIBSPXLZTKJQZHV-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.61
Rot. Bonds5

About 6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one

6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 139341572) has the molecular formula C21H17F2N3O4S and a molecular weight of 445.45 g/mol. Its IUPAC name is 6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID139341572
Molecular FormulaC21H17F2N3O4S
Molecular Weight445.45 g/mol
Exact Mass445.09
IUPAC Name6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCc1cc(-c2cc(CS(C)(=O)=O)cnc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIInChI=1S/C21H17F2N3O4S/c1-12-7-17(26-6-5-24-20(27)19(12)26)15-8-13(11-31(2,28)29)10-25-21(15)30-18-4-3-14(22)9-16(18)23/h3-10H,11H2,1-2H3,(H,24,27)
InChIKeyIBSPXLZTKJQZHV-UHFFFAOYSA-N
XLogP3.61
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 139341572) is 6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one is Cc1cc(-c2cc(CS(C)(=O)=O)cnc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12.
What is the InChIKey of 6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is IBSPXLZTKJQZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O4S/c1-12-7-17(26-6-5-24-20(27)19(12)26)15-8-13(11-31(2,28)29)10-25-21(15)30-18-4-3-14(22)9-16(18)23/h3-10H,11H2,1-2H3,(H,24,27).
What are the key properties of 6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 445.45 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)-3-pyridinyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 139341572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).