2-[2-(4-piperidin-3-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

C25H23N5O3S — CID 71143551

IUPAC2-[2-(4-piperidin-3-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C4CCCNC4)cc3)nc12
InChIInChI=1S/C25H23N5O3S/c31-25-20-6-2-1-4-17(20)15-30(25)22-14-28-24-23(22)29-21(13-27-24)16-7-9-18(10-8-16)34(32,33)19-5-3-11-26-12-19/h1-2,4,6-10,13-14,19,26H,3,5,11-12,15H2,(H,27,28)
InChIKeyZPUYOICNEXXVRO-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.31
Rot. Bonds4

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

2-[2-(4-piperidin-3-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143551) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[2-(4-piperidin-3-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(4-piperidin-3-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143551
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name2-[2-(4-piperidin-3-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C4CCCNC4)cc3)nc12
InChIInChI=1S/C25H23N5O3S/c31-25-20-6-2-1-4-17(20)15-30(25)22-14-28-24-23(22)29-21(13-27-24)16-7-9-18(10-8-16)34(32,33)19-5-3-11-26-12-19/h1-2,4,6-10,13-14,19,26H,3,5,11-12,15H2,(H,27,28)
InChIKeyZPUYOICNEXXVRO-UHFFFAOYSA-N
XLogP3.31
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-piperidin-3-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-(4-piperidin-3-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143551) is 2-[2-(4-piperidin-3-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(4-piperidin-3-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(4-piperidin-3-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is O=C1c2ccccc2CN1c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C4CCCNC4)cc3)nc12.
What is the InChIKey of 2-[2-(4-piperidin-3-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is ZPUYOICNEXXVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c31-25-20-6-2-1-4-17(20)15-30(25)22-14-28-24-23(22)29-21(13-27-24)16-7-9-18(10-8-16)34(32,33)19-5-3-11-26-12-19/h1-2,4,6-10,13-14,19,26H,3,5,11-12,15H2,(H,27,28).
What are the key properties of 2-[2-(4-piperidin-3-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
2-[2-(4-piperidin-3-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 473.56 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-piperidin-3-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).