2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4-fluoro-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 165371096

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4-fluoro-5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ncc(-c7ccc8c(c7)[nH]c7c(F)cncc78)cc6C(F)(F)F)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H38F4N8O4/c42-32-22-46-21-30-27-3-1-24(18-33(27)48-36(30)32)25-17-31(41(43,44)45)37(47-20-25)52-11-8-23(9-12-52)7-10-50-13-15-51(16-14-50)26-2-4-28-29(19-26)40(57)53(39(28)56)34-5-6-35(54)49-38(34)55/h1-4,17-23,34,48H,5-16H2,(H,49,54,55)
InChIKeyUEFOZSORIWAXSF-UHFFFAOYSA-N
MW782.80 g/mol
LogP5.77
Rot. Bonds7

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4-fluoro-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-[4-[2-[1-[5-(4-fluoro-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 165371096) 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-[4-[2-[1-[5-(4-fluoro-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 Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4-fluoro-5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID165371096
Molecular FormulaC41H38F4N8O4
Molecular Weight782.80 g/mol
Exact Mass782.30
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4-fluoro-5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ncc(-c7ccc8c(c7)[nH]c7c(F)cncc78)cc6C(F)(F)F)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H38F4N8O4/c42-32-22-46-21-30-27-3-1-24(18-33(27)48-36(30)32)25-17-31(41(43,44)45)37(47-20-25)52-11-8-23(9-12-52)7-10-50-13-15-51(16-14-50)26-2-4-28-29(19-26)40(57)53(39(28)56)34-5-6-35(54)49-38(34)55/h1-4,17-23,34,48H,5-16H2,(H,49,54,55)
InChIKeyUEFOZSORIWAXSF-UHFFFAOYSA-N
XLogP5.77
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.80
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4-fluoro-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-[4-[2-[1-[5-(4-fluoro-5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione (CID 165371096) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4-fluoro-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-[4-[2-[1-[5-(4-fluoro-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-[4-[2-[1-[5-(4-fluoro-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)c3ccc(N4CCN(CCC5CCN(c6ncc(-c7ccc8c(c7)[nH]c7c(F)cncc78)cc6C(F)(F)F)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4-fluoro-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 UEFOZSORIWAXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F4N8O4/c42-32-22-46-21-30-27-3-1-24(18-33(27)48-36(30)32)25-17-31(41(43,44)45)37(47-20-25)52-11-8-23(9-12-52)7-10-50-13-15-51(16-14-50)26-2-4-28-29(19-26)40(57)53(39(28)56)34-5-6-35(54)49-38(34)55/h1-4,17-23,34,48H,5-16H2,(H,49,54,55).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4-fluoro-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-[4-[2-[1-[5-(4-fluoro-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-[4-[2-[1-[5-(4-fluoro-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 165371096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).