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

C20H16F2N4O3S — CID 118027858

IUPACN-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]methanesulfinamide
SMILESCn1cc(-c2cc(NS(C)=O)ccc2Oc2ccc(F)cc2F)n2cncc2c1=O
InChIInChI=1S/C20H16F2N4O3S/c1-25-10-17(26-11-23-9-16(26)20(25)27)14-8-13(24-30(2)28)4-6-18(14)29-19-5-3-12(21)7-15(19)22/h3-11,24H,1-2H3
InChIKeyKOQYVFIHBUCNGI-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.48
Rot. Bonds5

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

N-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]methanesulfinamide (PubChem CID 118027858) has the molecular formula C20H16F2N4O3S and a molecular weight of 430.44 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]methanesulfinamide
PubChem CID118027858
Molecular FormulaC20H16F2N4O3S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]methanesulfinamide
SMILESCn1cc(-c2cc(NS(C)=O)ccc2Oc2ccc(F)cc2F)n2cncc2c1=O
InChIInChI=1S/C20H16F2N4O3S/c1-25-10-17(26-11-23-9-16(26)20(25)27)14-8-13(24-30(2)28)4-6-18(14)29-19-5-3-12(21)7-15(19)22/h3-11,24H,1-2H3
InChIKeyKOQYVFIHBUCNGI-UHFFFAOYSA-N
XLogP3.48
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]methanesulfinamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]methanesulfinamide (CID 118027858) is N-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]methanesulfinamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]methanesulfinamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]methanesulfinamide is Cn1cc(-c2cc(NS(C)=O)ccc2Oc2ccc(F)cc2F)n2cncc2c1=O.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]methanesulfinamide?
The InChIKey is KOQYVFIHBUCNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O3S/c1-25-10-17(26-11-23-9-16(26)20(25)27)14-8-13(24-30(2)28)4-6-18(14)29-19-5-3-12(21)7-15(19)22/h3-11,24H,1-2H3.
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]methanesulfinamide?
N-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]methanesulfinamide has a molecular weight of 430.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]methanesulfinamide is sourced from PubChem (CID 118027858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).