1-[4-[[7-(4-methylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one

C21H22N4O4S — CID 118116165

IUPAC1-[4-[[7-(4-methylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cnc3[nH]cc(-c4ccc(S(C)(=O)=O)cc4)c3n2)CC1
InChIInChI=1S/C21H22N4O4S/c1-3-19(26)25-10-8-15(9-11-25)29-18-13-23-21-20(24-18)17(12-22-21)14-4-6-16(7-5-14)30(2,27)28/h3-7,12-13,15H,1,8-11H2,2H3,(H,22,23)
InChIKeyCDRSGTFLADRZQC-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.58
Rot. Bonds5

About 1-[4-[[7-(4-methylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one

1-[4-[[7-(4-methylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118116165) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[4-[[7-(4-methylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[7-(4-methylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID118116165
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name1-[4-[[7-(4-methylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cnc3[nH]cc(-c4ccc(S(C)(=O)=O)cc4)c3n2)CC1
InChIInChI=1S/C21H22N4O4S/c1-3-19(26)25-10-8-15(9-11-25)29-18-13-23-21-20(24-18)17(12-22-21)14-4-6-16(7-5-14)30(2,27)28/h3-7,12-13,15H,1,8-11H2,2H3,(H,22,23)
InChIKeyCDRSGTFLADRZQC-UHFFFAOYSA-N
XLogP2.58
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-(4-methylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[7-(4-methylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one (CID 118116165) is 1-[4-[[7-(4-methylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[7-(4-methylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[7-(4-methylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cnc3[nH]cc(-c4ccc(S(C)(=O)=O)cc4)c3n2)CC1.
What is the InChIKey of 1-[4-[[7-(4-methylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is CDRSGTFLADRZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-3-19(26)25-10-8-15(9-11-25)29-18-13-23-21-20(24-18)17(12-22-21)14-4-6-16(7-5-14)30(2,27)28/h3-7,12-13,15H,1,8-11H2,2H3,(H,22,23).
What are the key properties of 1-[4-[[7-(4-methylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[7-(4-methylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 426.50 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-(4-methylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118116165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).