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

C41H38F4N8O4 — CID 165371250

IUPAC5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]-4-fluoropiperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5(F)CCN(c6ncc(-c7ccc8c9cnccc9n(C(F)F)c8c7)cc6F)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H38F4N8O4/c42-31-19-25(24-1-3-27-30-23-46-11-7-32(30)52(40(43)44)34(27)20-24)22-47-36(31)51-13-9-41(45,10-14-51)8-12-49-15-17-50(18-16-49)26-2-4-28-29(21-26)39(57)53(38(28)56)33-5-6-35(54)48-37(33)55/h1-4,7,11,19-23,33,40H,5-6,8-10,12-18H2,(H,48,54,55)
InChIKeyZPYSTUUUAJNKPC-UHFFFAOYSA-N
MW782.80 g/mol
LogP5.71
Rot. Bonds8

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

5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]-4-fluoropiperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 165371250) has the molecular formula C41H38F4N8O4 and a molecular weight of 782.80 g/mol. Its IUPAC name is 5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]-4-fluoropiperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]-4-fluoropiperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID165371250
Molecular FormulaC41H38F4N8O4
Molecular Weight782.80 g/mol
Exact Mass782.30
IUPAC Name5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]-4-fluoropiperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5(F)CCN(c6ncc(-c7ccc8c9cnccc9n(C(F)F)c8c7)cc6F)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H38F4N8O4/c42-31-19-25(24-1-3-27-30-23-46-11-7-32(30)52(40(43)44)34(27)20-24)22-47-36(31)51-13-9-41(45,10-14-51)8-12-49-15-17-50(18-16-49)26-2-4-28-29(21-26)39(57)53(38(28)56)33-5-6-35(54)48-37(33)55/h1-4,7,11,19-23,33,40H,5-6,8-10,12-18H2,(H,48,54,55)
InChIKeyZPYSTUUUAJNKPC-UHFFFAOYSA-N
XLogP5.71
TPSA123.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.80
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]-4-fluoropiperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]-4-fluoropiperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 165371250) is 5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]-4-fluoropiperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]-4-fluoropiperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]-4-fluoropiperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5(F)CCN(c6ncc(-c7ccc8c9cnccc9n(C(F)F)c8c7)cc6F)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]-4-fluoropiperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is ZPYSTUUUAJNKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F4N8O4/c42-31-19-25(24-1-3-27-30-23-46-11-7-32(30)52(40(43)44)34(27)20-24)22-47-36(31)51-13-9-41(45,10-14-51)8-12-49-15-17-50(18-16-49)26-2-4-28-29(21-26)39(57)53(38(28)56)33-5-6-35(54)48-37(33)55/h1-4,7,11,19-23,33,40H,5-6,8-10,12-18H2,(H,48,54,55).
What are the key properties of 5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]-4-fluoropiperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]-4-fluoropiperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 782.80 g/mol, XLogP of 5.71, 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-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]-4-fluoropiperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 165371250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).