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

C41H38F4N8O4 — CID 165371161

IUPAC5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3,4-difluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ncc(-c7ccc8c9cnccc9n(C(F)F)c8c7)c(F)c6F)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H38F4N8O4/c42-35-29(24-1-3-26-30-21-46-11-7-31(30)52(41(44)45)33(26)19-24)22-47-37(36(35)43)51-13-9-23(10-14-51)8-12-49-15-17-50(18-16-49)25-2-4-27-28(20-25)40(57)53(39(27)56)32-5-6-34(54)48-38(32)55/h1-4,7,11,19-23,32,41H,5-6,8-10,12-18H2,(H,48,54,55)
InChIKeyRTOUCAUZGCCXTM-UHFFFAOYSA-N
MW782.80 g/mol
LogP5.75
Rot. Bonds8

About 5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3,4-difluoro-2-pyridinyl]piperidin-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]-3,4-difluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 165371161) 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]-3,4-difluoro-2-pyridinyl]piperidin-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]-3,4-difluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID165371161
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]-3,4-difluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ncc(-c7ccc8c9cnccc9n(C(F)F)c8c7)c(F)c6F)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H38F4N8O4/c42-35-29(24-1-3-26-30-21-46-11-7-31(30)52(41(44)45)33(26)19-24)22-47-37(36(35)43)51-13-9-23(10-14-51)8-12-49-15-17-50(18-16-49)25-2-4-27-28(20-25)40(57)53(39(27)56)32-5-6-34(54)48-38(32)55/h1-4,7,11,19-23,32,41H,5-6,8-10,12-18H2,(H,48,54,55)
InChIKeyRTOUCAUZGCCXTM-UHFFFAOYSA-N
XLogP5.75
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 ≤ 55.75
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]-3,4-difluoro-2-pyridinyl]piperidin-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]-3,4-difluoro-2-pyridinyl]piperidin-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]-3,4-difluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 165371161) is 5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3,4-difluoro-2-pyridinyl]piperidin-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]-3,4-difluoro-2-pyridinyl]piperidin-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]-3,4-difluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ncc(-c7ccc8c9cnccc9n(C(F)F)c8c7)c(F)c6F)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]-3,4-difluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is RTOUCAUZGCCXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F4N8O4/c42-35-29(24-1-3-26-30-21-46-11-7-31(30)52(41(44)45)33(26)19-24)22-47-37(36(35)43)51-13-9-23(10-14-51)8-12-49-15-17-50(18-16-49)25-2-4-27-28(20-25)40(57)53(39(27)56)32-5-6-34(54)48-38(32)55/h1-4,7,11,19-23,32,41H,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]-3,4-difluoro-2-pyridinyl]piperidin-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]-3,4-difluoro-2-pyridinyl]piperidin-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 5.75, 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]-3,4-difluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 165371161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).