1-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]propane-1-sulfinic acid

C22H19F2N3O4S — CID 135334621

IUPAC1-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]propane-1-sulfinic acid
SMILESCCC(c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cncn23)c1)S(=O)O
InChIInChI=1S/C22H19F2N3O4S/c1-3-21(32(29)30)13-4-6-19(31-20-7-5-14(23)9-16(20)24)15(8-13)18-11-26(2)22(28)17-10-25-12-27(17)18/h4-12,21H,3H2,1-2H3,(H,29,30)
InChIKeyPBBLKYNLOMQOHC-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.44
Rot. Bonds6

About 1-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]propane-1-sulfinic acid

1-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]propane-1-sulfinic acid (PubChem CID 135334621) has the molecular formula C22H19F2N3O4S and a molecular weight of 459.47 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]propane-1-sulfinic acid.

Molecular Properties

Compound Name1-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]propane-1-sulfinic acid
PubChem CID135334621
Molecular FormulaC22H19F2N3O4S
Molecular Weight459.47 g/mol
Exact Mass459.11
IUPAC Name1-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]propane-1-sulfinic acid
SMILESCCC(c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cncn23)c1)S(=O)O
InChIInChI=1S/C22H19F2N3O4S/c1-3-21(32(29)30)13-4-6-19(31-20-7-5-14(23)9-16(20)24)15(8-13)18-11-26(2)22(28)17-10-25-12-27(17)18/h4-12,21H,3H2,1-2H3,(H,29,30)
InChIKeyPBBLKYNLOMQOHC-UHFFFAOYSA-N
XLogP4.44
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

5-[2-(2,4-difluorophenoxy)-5-(ethyl-hydroxy-methylsilyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one
CID 123570183
5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one
CID 118027859
5-[2-(2,4-difluorophenoxy)-5-(ethyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one
CID 163814234
5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one
CID 123323276
5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-3-fluoro-1-methyl-2-oxopyridine
CID 134495337
5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinoamino)ethyl]phenyl]-4-(4-formylthiophen-3-yl)-1-methyl-2-oxopyridine
CID 134495297
8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
CID 123982512
1-[4-(2,4-difluorophenoxy)-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]pyrrole-2,5-dione
CID 158518306
5-[2-(2,4-difluorophenoxy)-5-methylphenyl]-3-[ethyl(methyl)amino]-1,4-dimethylpyridin-2-one
CID 142346200
N-[5-(2,4-difluorophenoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide
CID 118027839
N-[4-(2,4-difluorophenoxy)-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]ethenesulfonamide
CID 157238786
5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one
CID 134512231

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]propane-1-sulfinic acid?
The IUPAC name of 1-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]propane-1-sulfinic acid (CID 135334621) is 1-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]propane-1-sulfinic acid.
What is the SMILES notation for 1-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]propane-1-sulfinic acid?
The canonical SMILES for 1-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]propane-1-sulfinic acid is CCC(c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cncn23)c1)S(=O)O.
What is the InChIKey of 1-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]propane-1-sulfinic acid?
The InChIKey is PBBLKYNLOMQOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4S/c1-3-21(32(29)30)13-4-6-19(31-20-7-5-14(23)9-16(20)24)15(8-13)18-11-26(2)22(28)17-10-25-12-27(17)18/h4-12,21H,3H2,1-2H3,(H,29,30).
What are the key properties of 1-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]propane-1-sulfinic acid?
1-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]propane-1-sulfinic acid has a molecular weight of 459.47 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]propane-1-sulfinic acid is sourced from PubChem (CID 135334621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).