(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione

C31H29FN6O4 — CID 46199316

IUPAC(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C31H29FN6O4/c1-42-25-7-6-23-19-38(28(39)26(23)27(25)32)20-31(29(40)34-30(41)35-31)11-8-21-2-4-22(5-3-21)18-36-14-16-37(17-15-36)24-9-12-33-13-10-24/h2-7,9-10,12-13H,14-20H2,1H3,(H2,34,35,40,41)/t31-/m1/s1
InChIKeyWOLQHVZEGNOPMB-WJOKGBTCSA-N
MW568.61 g/mol
LogP2.14
Rot. Bonds6

About (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 46199316) has the molecular formula C31H29FN6O4 and a molecular weight of 568.61 g/mol. Its IUPAC name is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione
PubChem CID46199316
Molecular FormulaC31H29FN6O4
Molecular Weight568.61 g/mol
Exact Mass568.22
IUPAC Name(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C31H29FN6O4/c1-42-25-7-6-23-19-38(28(39)26(23)27(25)32)20-31(29(40)34-30(41)35-31)11-8-21-2-4-22(5-3-21)18-36-14-16-37(17-15-36)24-9-12-33-13-10-24/h2-7,9-10,12-13H,14-20H2,1H3,(H2,34,35,40,41)/t31-/m1/s1
InChIKeyWOLQHVZEGNOPMB-WJOKGBTCSA-N
XLogP2.14
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.61
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-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 (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione (CID 46199316) is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is WOLQHVZEGNOPMB-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H29FN6O4/c1-42-25-7-6-23-19-38(28(39)26(23)27(25)32)20-31(29(40)34-30(41)35-31)11-8-21-2-4-22(5-3-21)18-36-14-16-37(17-15-36)24-9-12-33-13-10-24/h2-7,9-10,12-13H,14-20H2,1H3,(H2,34,35,40,41)/t31-/m1/s1.
What are the key properties of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 568.61 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46199316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).