2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione

C41H38F4N8O4 — CID 165371629

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 165371629) has the molecular formula C41H38F4N8O4 and a molecular weight of 782.80 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 165371629
• Molecular Formula: C41H38F4N8O4
• Molecular Weight: 782.80 g/mol
• Exact Mass: 782.30
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(CCC5CCN(c6ncc(-c7ccc8c(c7)[nH]c7ccncc78)cc6C(F)(F)F)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C41H38F4N8O4/c42-31-19-27-28(40(57)53(39(27)56)34-3-4-36(54)49-38(34)55)20-35(31)51-15-13-50(14-16-51)10-6-23-7-11-52(12-8-23)37-30(41(43,44)45)17-25(21-47-37)24-1-2-26-29-22-46-9-5-32(29)48-33(26)18-24/h1-2,5,9,17-23,34,48H,3-4,6-8,10-16H2,(H,49,54,55)
• InChIKey: VAADEONEDNIDNC-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 134.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.80
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione (CID 165371629) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(CCC5CCN(c6ncc(-c7ccc8c(c7)[nH]c7ccncc78)cc6C(F)(F)F)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is VAADEONEDNIDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F4N8O4/c42-31-19-27-28(40(57)53(39(27)56)34-3-4-36(54)49-38(34)55)20-35(31)51-15-13-50(14-16-51)10-6-23-7-11-52(12-8-23)37-30(41(43,44)45)17-25(21-47-37)24-1-2-26-29-22-46-9-5-32(29)48-33(26)18-24/h1-2,5,9,17-23,34,48H,3-4,6-8,10-16H2,(H,49,54,55).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 782.80 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 165371629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).