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

C41H39F3N8O4 — CID 165370933

IUPAC5-[4-[2-[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCC(CCN5CCN(c6ncc(-c7ccc8c9cnccc9n(C(F)F)c8c7)cc6F)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H39F3N8O4/c42-32-19-26(25-1-3-28-31-23-45-11-7-33(31)51(41(43)44)35(28)20-25)22-46-37(32)50-17-15-48(16-18-50)12-8-24-9-13-49(14-10-24)27-2-4-29-30(21-27)40(56)52(39(29)55)34-5-6-36(53)47-38(34)54/h1-4,7,11,19-24,34,41H,5-6,8-10,12-18H2,(H,47,53,54)
InChIKeyVZNJYEPSMUDAOR-UHFFFAOYSA-N
MW764.81 g/mol
LogP5.62
Rot. Bonds8

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

5-[4-[2-[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 165370933) has the molecular formula C41H39F3N8O4 and a molecular weight of 764.81 g/mol. Its IUPAC name is 5-[4-[2-[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID165370933
Molecular FormulaC41H39F3N8O4
Molecular Weight764.81 g/mol
Exact Mass764.30
IUPAC Name5-[4-[2-[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCC(CCN5CCN(c6ncc(-c7ccc8c9cnccc9n(C(F)F)c8c7)cc6F)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H39F3N8O4/c42-32-19-26(25-1-3-28-31-23-45-11-7-33(31)51(41(43)44)35(28)20-25)22-46-37(32)50-17-15-48(16-18-50)12-8-24-9-13-49(14-10-24)27-2-4-29-30(21-27)40(56)52(39(29)55)34-5-6-36(53)47-38(34)54/h1-4,7,11,19-24,34,41H,5-6,8-10,12-18H2,(H,47,53,54)
InChIKeyVZNJYEPSMUDAOR-UHFFFAOYSA-N
XLogP5.62
TPSA123.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.81
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[4-[2-[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-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-[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 165370933) is 5-[4-[2-[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCC(CCN5CCN(c6ncc(-c7ccc8c9cnccc9n(C(F)F)c8c7)cc6F)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[4-[2-[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is VZNJYEPSMUDAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F3N8O4/c42-32-19-26(25-1-3-28-31-23-45-11-7-33(31)51(41(43)44)35(28)20-25)22-46-37(32)50-17-15-48(16-18-50)12-8-24-9-13-49(14-10-24)27-2-4-29-30(21-27)40(56)52(39(29)55)34-5-6-36(53)47-38(34)54/h1-4,7,11,19-24,34,41H,5-6,8-10,12-18H2,(H,47,53,54).
What are the key properties of 5-[4-[2-[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[2-[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 764.81 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 165370933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).