3-[4-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal

C19H23FN4O4S — CID 146242960

IUPAC3-[4-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
SMILESCS(=O)(=O)N1CCN(c2nc(CCC=O)cn(Cc3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C19H23FN4O4S/c1-29(27,28)24-10-8-22(9-11-24)18-19(26)23(14-17(21-18)3-2-12-25)13-15-4-6-16(20)7-5-15/h4-7,12,14H,2-3,8-11,13H2,1H3
InChIKeyAPINNFLSCOVQON-UHFFFAOYSA-N
MW422.48 g/mol
LogP0.64
Rot. Bonds7

About 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal

3-[4-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal (PubChem CID 146242960) has the molecular formula C19H23FN4O4S and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
PubChem CID146242960
Molecular FormulaC19H23FN4O4S
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Name3-[4-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
SMILESCS(=O)(=O)N1CCN(c2nc(CCC=O)cn(Cc3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C19H23FN4O4S/c1-29(27,28)24-10-8-22(9-11-24)18-19(26)23(14-17(21-18)3-2-12-25)13-15-4-6-16(20)7-5-15/h4-7,12,14H,2-3,8-11,13H2,1H3
InChIKeyAPINNFLSCOVQON-UHFFFAOYSA-N
XLogP0.64
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal (CID 146242960) is 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal is CS(=O)(=O)N1CCN(c2nc(CCC=O)cn(Cc3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal?
The InChIKey is APINNFLSCOVQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4S/c1-29(27,28)24-10-8-22(9-11-24)18-19(26)23(14-17(21-18)3-2-12-25)13-15-4-6-16(20)7-5-15/h4-7,12,14H,2-3,8-11,13H2,1H3.
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal?
3-[4-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal has a molecular weight of 422.48 g/mol, XLogP of 0.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal is sourced from PubChem (CID 146242960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).