2-[2-[4-(oxetan-3-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

C23H18N4O4S — CID 71143578

IUPAC2-[2-[4-(oxetan-3-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C4COC4)cc3)nc12
InChIInChI=1S/C23H18N4O4S/c28-23-18-4-2-1-3-15(18)11-27(23)20-10-25-22-21(20)26-19(9-24-22)14-5-7-16(8-6-14)32(29,30)17-12-31-13-17/h1-10,17H,11-13H2,(H,24,25)
InChIKeyJQDHMDJSVBWCMY-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.96
Rot. Bonds4

About 2-[2-[4-(oxetan-3-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

2-[2-[4-(oxetan-3-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143578) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-[2-[4-(oxetan-3-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-[4-(oxetan-3-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143578
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name2-[2-[4-(oxetan-3-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C4COC4)cc3)nc12
InChIInChI=1S/C23H18N4O4S/c28-23-18-4-2-1-3-15(18)11-27(23)20-10-25-22-21(20)26-19(9-24-22)14-5-7-16(8-6-14)32(29,30)17-12-31-13-17/h1-10,17H,11-13H2,(H,24,25)
InChIKeyJQDHMDJSVBWCMY-UHFFFAOYSA-N
XLogP2.96
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(oxetan-3-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-[4-(oxetan-3-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143578) is 2-[2-[4-(oxetan-3-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-[4-(oxetan-3-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-[4-(oxetan-3-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is O=C1c2ccccc2CN1c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C4COC4)cc3)nc12.
What is the InChIKey of 2-[2-[4-(oxetan-3-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is JQDHMDJSVBWCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c28-23-18-4-2-1-3-15(18)11-27(23)20-10-25-22-21(20)26-19(9-24-22)14-5-7-16(8-6-14)32(29,30)17-12-31-13-17/h1-10,17H,11-13H2,(H,24,25).
What are the key properties of 2-[2-[4-(oxetan-3-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
2-[2-[4-(oxetan-3-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 446.49 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(oxetan-3-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).