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

C25H22ClN5O3S — CID 71143558

IUPAC7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESO=C1c2c(Cl)cccc2CN1c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C4CCNCC4)cc3)nc12
InChIInChI=1S/C25H22ClN5O3S/c26-19-3-1-2-16-14-31(25(32)22(16)19)21-13-29-24-23(21)30-20(12-28-24)15-4-6-17(7-5-15)35(33,34)18-8-10-27-11-9-18/h1-7,12-13,18,27H,8-11,14H2,(H,28,29)
InChIKeyQFKLKOGLVYIQDO-UHFFFAOYSA-N
MW508.00 g/mol
LogP3.96
Rot. Bonds4

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

7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143558) has the molecular formula C25H22ClN5O3S and a molecular weight of 508.00 g/mol. Its IUPAC name is 7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143558
Molecular FormulaC25H22ClN5O3S
Molecular Weight508.00 g/mol
Exact Mass507.11
IUPAC Name7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESO=C1c2c(Cl)cccc2CN1c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C4CCNCC4)cc3)nc12
InChIInChI=1S/C25H22ClN5O3S/c26-19-3-1-2-16-14-31(25(32)22(16)19)21-13-29-24-23(21)30-20(12-28-24)15-4-6-17(7-5-15)35(33,34)18-8-10-27-11-9-18/h1-7,12-13,18,27H,8-11,14H2,(H,28,29)
InChIKeyQFKLKOGLVYIQDO-UHFFFAOYSA-N
XLogP3.96
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143558) is 7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is O=C1c2c(Cl)cccc2CN1c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C4CCNCC4)cc3)nc12.
What is the InChIKey of 7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is QFKLKOGLVYIQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3S/c26-19-3-1-2-16-14-31(25(32)22(16)19)21-13-29-24-23(21)30-20(12-28-24)15-4-6-17(7-5-15)35(33,34)18-8-10-27-11-9-18/h1-7,12-13,18,27H,8-11,14H2,(H,28,29).
What are the key properties of 7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 508.00 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).