5-[2-[1,1-difluoro-3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H34F2N6O8 — CID 134481425

IUPAC5-[2-[1,1-difluoro-3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(Oc5ccc(C#CC(F)(F)OCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)nc5)C4)nc3)cc21
InChIInChI=1S/C44H34F2N6O8/c1-51-36-13-15-47-24-35(36)32-7-2-25(18-38(32)51)26-3-11-40(49-22-26)60-31-19-30(20-31)59-29-5-4-27(48-23-29)12-14-44(45,46)58-17-16-57-28-6-8-33-34(21-28)43(56)52(42(33)55)37-9-10-39(53)50-41(37)54/h2-8,11,13,15,18,21-24,30-31,37H,9-10,16-17,19-20H2,1H3,(H,50,53,54)
InChIKeyVQSGEZBIGCWBDO-UHFFFAOYSA-N
MW812.79 g/mol
LogP5.61
Rot. Bonds11

About 5-[2-[1,1-difluoro-3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[2-[1,1-difluoro-3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 134481425) has the molecular formula C44H34F2N6O8 and a molecular weight of 812.79 g/mol. Its IUPAC name is 5-[2-[1,1-difluoro-3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[1,1-difluoro-3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID134481425
Molecular FormulaC44H34F2N6O8
Molecular Weight812.79 g/mol
Exact Mass812.24
IUPAC Name5-[2-[1,1-difluoro-3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(Oc5ccc(C#CC(F)(F)OCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)nc5)C4)nc3)cc21
InChIInChI=1S/C44H34F2N6O8/c1-51-36-13-15-47-24-35(36)32-7-2-25(18-38(32)51)26-3-11-40(49-22-26)60-31-19-30(20-31)59-29-5-4-27(48-23-29)12-14-44(45,46)58-17-16-57-28-6-8-33-34(21-28)43(56)52(42(33)55)37-9-10-39(53)50-41(37)54/h2-8,11,13,15,18,21-24,30-31,37H,9-10,16-17,19-20H2,1H3,(H,50,53,54)
InChIKeyVQSGEZBIGCWBDO-UHFFFAOYSA-N
XLogP5.61
TPSA164.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.79
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[2-[1,1-difluoro-3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1,1-difluoro-3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[2-[1,1-difluoro-3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 134481425) is 5-[2-[1,1-difluoro-3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[1,1-difluoro-3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[2-[1,1-difluoro-3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(Oc5ccc(C#CC(F)(F)OCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)nc5)C4)nc3)cc21.
What is the InChIKey of 5-[2-[1,1-difluoro-3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is VQSGEZBIGCWBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34F2N6O8/c1-51-36-13-15-47-24-35(36)32-7-2-25(18-38(32)51)26-3-11-40(49-22-26)60-31-19-30(20-31)59-29-5-4-27(48-23-29)12-14-44(45,46)58-17-16-57-28-6-8-33-34(21-28)43(56)52(42(33)55)37-9-10-39(53)50-41(37)54/h2-8,11,13,15,18,21-24,30-31,37H,9-10,16-17,19-20H2,1H3,(H,50,53,54).
What are the key properties of 5-[2-[1,1-difluoro-3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[2-[1,1-difluoro-3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 812.79 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1,1-difluoro-3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 134481425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).