3-[4-[4-[4-[3-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(2-oxopyrrolidin-1-yl)phenyl]azetidin-1-yl]phenyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione

C50H51FN8O4 — CID 178164372

IUPAC3-[4-[4-[4-[3-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(2-oxopyrrolidin-1-yl)phenyl]azetidin-1-yl]phenyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
SMILESCCc1c(-c2ccc(N3CCCC3=O)cc2C2CN(c3ccc(C4CCN(c5ccc(C6CCC(=O)NC6=O)cc5F)CC4)cc3)C2)ccnc1N1CCN(c2cccnc2)C1=O
InChIInChI=1S/C50H51FN8O4/c1-2-39-42(17-21-53-48(39)59-26-25-58(50(59)63)38-5-3-20-52-29-38)41-13-12-37(57-22-4-6-47(57)61)28-43(41)35-30-56(31-35)36-10-7-32(8-11-36)33-18-23-55(24-19-33)45-15-9-34(27-44(45)51)40-14-16-46(60)54-49(40)62/h3,5,7-13,15,17,20-21,27-29,33,35,40H,2,4,6,14,16,18-19,22-26,30-31H2,1H3,(H,54,60,62)
InChIKeyNFKKWHJGBREUMR-UHFFFAOYSA-N
MW847.01 g/mol
LogP7.93
Rot. Bonds10

About 3-[4-[4-[4-[3-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(2-oxopyrrolidin-1-yl)phenyl]azetidin-1-yl]phenyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione

3-[4-[4-[4-[3-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(2-oxopyrrolidin-1-yl)phenyl]azetidin-1-yl]phenyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione (PubChem CID 178164372) has the molecular formula C50H51FN8O4 and a molecular weight of 847.01 g/mol. Its IUPAC name is 3-[4-[4-[4-[3-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(2-oxopyrrolidin-1-yl)phenyl]azetidin-1-yl]phenyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[4-[3-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(2-oxopyrrolidin-1-yl)phenyl]azetidin-1-yl]phenyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
PubChem CID178164372
Molecular FormulaC50H51FN8O4
Molecular Weight847.01 g/mol
Exact Mass846.40
IUPAC Name3-[4-[4-[4-[3-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(2-oxopyrrolidin-1-yl)phenyl]azetidin-1-yl]phenyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
SMILESCCc1c(-c2ccc(N3CCCC3=O)cc2C2CN(c3ccc(C4CCN(c5ccc(C6CCC(=O)NC6=O)cc5F)CC4)cc3)C2)ccnc1N1CCN(c2cccnc2)C1=O
InChIInChI=1S/C50H51FN8O4/c1-2-39-42(17-21-53-48(39)59-26-25-58(50(59)63)38-5-3-20-52-29-38)41-13-12-37(57-22-4-6-47(57)61)28-43(41)35-30-56(31-35)36-10-7-32(8-11-36)33-18-23-55(24-19-33)45-15-9-34(27-44(45)51)40-14-16-46(60)54-49(40)62/h3,5,7-13,15,17,20-21,27-29,33,35,40H,2,4,6,14,16,18-19,22-26,30-31H2,1H3,(H,54,60,62)
InChIKeyNFKKWHJGBREUMR-UHFFFAOYSA-N
XLogP7.93
TPSA122.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.01
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[4-[4-[3-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(2-oxopyrrolidin-1-yl)phenyl]azetidin-1-yl]phenyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[3-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(2-oxopyrrolidin-1-yl)phenyl]azetidin-1-yl]phenyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[4-[3-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(2-oxopyrrolidin-1-yl)phenyl]azetidin-1-yl]phenyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione (CID 178164372) is 3-[4-[4-[4-[3-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(2-oxopyrrolidin-1-yl)phenyl]azetidin-1-yl]phenyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[4-[3-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(2-oxopyrrolidin-1-yl)phenyl]azetidin-1-yl]phenyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[4-[3-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(2-oxopyrrolidin-1-yl)phenyl]azetidin-1-yl]phenyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione is CCc1c(-c2ccc(N3CCCC3=O)cc2C2CN(c3ccc(C4CCN(c5ccc(C6CCC(=O)NC6=O)cc5F)CC4)cc3)C2)ccnc1N1CCN(c2cccnc2)C1=O.
What is the InChIKey of 3-[4-[4-[4-[3-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(2-oxopyrrolidin-1-yl)phenyl]azetidin-1-yl]phenyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione?
The InChIKey is NFKKWHJGBREUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51FN8O4/c1-2-39-42(17-21-53-48(39)59-26-25-58(50(59)63)38-5-3-20-52-29-38)41-13-12-37(57-22-4-6-47(57)61)28-43(41)35-30-56(31-35)36-10-7-32(8-11-36)33-18-23-55(24-19-33)45-15-9-34(27-44(45)51)40-14-16-46(60)54-49(40)62/h3,5,7-13,15,17,20-21,27-29,33,35,40H,2,4,6,14,16,18-19,22-26,30-31H2,1H3,(H,54,60,62).
What are the key properties of 3-[4-[4-[4-[3-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(2-oxopyrrolidin-1-yl)phenyl]azetidin-1-yl]phenyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione?
3-[4-[4-[4-[3-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(2-oxopyrrolidin-1-yl)phenyl]azetidin-1-yl]phenyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione has a molecular weight of 847.01 g/mol, XLogP of 7.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-[3-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(2-oxopyrrolidin-1-yl)phenyl]azetidin-1-yl]phenyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 178164372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).