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

C27H23ClF3N5O5S — CID 86676509

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

7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (PubChem CID 86676509) has the molecular formula C27H23ClF3N5O5S and a molecular weight of 622.03 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;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 86676509
• Molecular Formula: C27H23ClF3N5O5S
• Molecular Weight: 622.03 g/mol
• Exact Mass: 621.11
• IUPAC Name: 7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1c2c(Cl)cccc2CN1c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C4CCNCC4)cc3)nc12
• InChI: InChI=1S/C25H22ClN5O3S.C2HF3O2/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;3-2(4,5)1(6)7/h1-7,12-13,18,27H,8-11,14H2,(H,28,29);(H,6,7)
• InChIKey: UANBDZCNWQVIHH-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 145.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.03
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (CID 86676509) is 7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.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;2,2,2-trifluoroacetic acid?

The InChIKey is UANBDZCNWQVIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3S.C2HF3O2/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;3-2(4,5)1(6)7/h1-7,12-13,18,27H,8-11,14H2,(H,28,29);(H,6,7).

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;2,2,2-trifluoroacetic acid?

7-chloro-2-[2-(4-piperidin-4-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 622.03 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86676509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).