5-[4-[2-[1-[5-[6,8-difluoro-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C42H38F6N8O4 — CID 165370999

IUPAC5-[4-[2-[1-[5-[6,8-difluoro-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cc(F)c(N4CCN(CCC5CCN(c6ccc(-c7c(F)cc8c9cnccc9n(CC(F)(F)F)c8c7F)cn6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C42H38F6N8O4/c43-29-18-26-27(41(60)56(40(26)59)32-2-4-35(57)51-39(32)58)19-33(29)53-15-13-52(14-16-53)10-6-23-7-11-54(12-8-23)34-3-1-24(20-50-34)36-30(44)17-25-28-21-49-9-5-31(28)55(22-42(46,47)48)38(25)37(36)45/h1,3,5,9,17-21,23,32H,2,4,6-8,10-16,22H2,(H,51,57,58)
InChIKeyZJPWMPQLDSGKCD-UHFFFAOYSA-N
MW832.81 g/mol
LogP6.06
Rot. Bonds8

About 5-[4-[2-[1-[5-[6,8-difluoro-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[4-[2-[1-[5-[6,8-difluoro-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 165370999) has the molecular formula C42H38F6N8O4 and a molecular weight of 832.81 g/mol. Its IUPAC name is 5-[4-[2-[1-[5-[6,8-difluoro-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[1-[5-[6,8-difluoro-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
PubChem CID165370999
Molecular FormulaC42H38F6N8O4
Molecular Weight832.81 g/mol
Exact Mass832.29
IUPAC Name5-[4-[2-[1-[5-[6,8-difluoro-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cc(F)c(N4CCN(CCC5CCN(c6ccc(-c7c(F)cc8c9cnccc9n(CC(F)(F)F)c8c7F)cn6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C42H38F6N8O4/c43-29-18-26-27(41(60)56(40(26)59)32-2-4-35(57)51-39(32)58)19-33(29)53-15-13-52(14-16-53)10-6-23-7-11-54(12-8-23)34-3-1-24(20-50-34)36-30(44)17-25-28-21-49-9-5-31(28)55(22-42(46,47)48)38(25)37(36)45/h1,3,5,9,17-21,23,32H,2,4,6-8,10-16,22H2,(H,51,57,58)
InChIKeyZJPWMPQLDSGKCD-UHFFFAOYSA-N
XLogP6.06
TPSA123.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.81
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[4-[2-[1-[5-[6,8-difluoro-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[1-[5-[6,8-difluoro-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[1-[5-[6,8-difluoro-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 165370999) is 5-[4-[2-[1-[5-[6,8-difluoro-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[1-[5-[6,8-difluoro-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[1-[5-[6,8-difluoro-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(CCC5CCN(c6ccc(-c7c(F)cc8c9cnccc9n(CC(F)(F)F)c8c7F)cn6)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[4-[2-[1-[5-[6,8-difluoro-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The InChIKey is ZJPWMPQLDSGKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F6N8O4/c43-29-18-26-27(41(60)56(40(26)59)32-2-4-35(57)51-39(32)58)19-33(29)53-15-13-52(14-16-53)10-6-23-7-11-54(12-8-23)34-3-1-24(20-50-34)36-30(44)17-25-28-21-49-9-5-31(28)55(22-42(46,47)48)38(25)37(36)45/h1,3,5,9,17-21,23,32H,2,4,6-8,10-16,22H2,(H,51,57,58).
What are the key properties of 5-[4-[2-[1-[5-[6,8-difluoro-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
5-[4-[2-[1-[5-[6,8-difluoro-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 832.81 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[1-[5-[6,8-difluoro-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 165370999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).