3-[6-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H41F2N7O6 — CID 134481627

IUPAC3-[6-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OC5CCN(c6ccnc(C#CC(F)(F)Oc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)c6)CC5)C4)nc3)cc21
InChIInChI=1S/C47H41F2N7O6/c1-54-40-12-16-50-26-39(40)38-5-2-28(21-42(38)54)29-3-9-44(52-25-29)61-36-23-35(24-36)60-33-13-18-55(19-14-33)32-11-17-51-31(22-32)10-15-47(48,49)62-34-4-6-37-30(20-34)27-56(46(37)59)41-7-8-43(57)53-45(41)58/h2-6,9,11-12,16-17,20-22,25-26,33,35-36,41H,7-8,13-14,18-19,23-24,27H2,1H3,(H,53,57,58)
InChIKeyXCKRVYCLMYMKEG-UHFFFAOYSA-N
MW837.88 g/mol
LogP6.56
Rot. Bonds9

About 3-[6-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134481627) has the molecular formula C47H41F2N7O6 and a molecular weight of 837.88 g/mol. Its IUPAC name is 3-[6-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID134481627
Molecular FormulaC47H41F2N7O6
Molecular Weight837.88 g/mol
Exact Mass837.31
IUPAC Name3-[6-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OC5CCN(c6ccnc(C#CC(F)(F)Oc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)c6)CC5)C4)nc3)cc21
InChIInChI=1S/C47H41F2N7O6/c1-54-40-12-16-50-26-39(40)38-5-2-28(21-42(38)54)29-3-9-44(52-25-29)61-36-23-35(24-36)60-33-13-18-55(19-14-33)32-11-17-51-31(22-32)10-15-47(48,49)62-34-4-6-37-30(20-34)27-56(46(37)59)41-7-8-43(57)53-45(41)58/h2-6,9,11-12,16-17,20-22,25-26,33,35-36,41H,7-8,13-14,18-19,23-24,27H2,1H3,(H,53,57,58)
InChIKeyXCKRVYCLMYMKEG-UHFFFAOYSA-N
XLogP6.56
TPSA141.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.88
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[6-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134481627) is 3-[6-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OC5CCN(c6ccnc(C#CC(F)(F)Oc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)c6)CC5)C4)nc3)cc21.
What is the InChIKey of 3-[6-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XCKRVYCLMYMKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41F2N7O6/c1-54-40-12-16-50-26-39(40)38-5-2-28(21-42(38)54)29-3-9-44(52-25-29)61-36-23-35(24-36)60-33-13-18-55(19-14-33)32-11-17-51-31(22-32)10-15-47(48,49)62-34-4-6-37-30(20-34)27-56(46(37)59)41-7-8-43(57)53-45(41)58/h2-6,9,11-12,16-17,20-22,25-26,33,35-36,41H,7-8,13-14,18-19,23-24,27H2,1H3,(H,53,57,58).
What are the key properties of 3-[6-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 837.88 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1,1-difluoro-3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134481627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).