(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione

C31H22FN5O5 — CID 46200107

IUPAC(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C31H22FN5O5/c1-42-24-11-8-21-16-37(28(39)25(21)26(24)32)17-31(29(40)35-30(41)36-31)13-12-18-4-6-19(7-5-18)27-23(38)10-9-22(34-27)20-3-2-14-33-15-20/h2-11,14-15,38H,16-17H2,1H3,(H2,35,36,40,41)/t31-/m1/s1
InChIKeyYRQXTHXMHPBGAB-WJOKGBTCSA-N
MW563.55 g/mol
LogP3.25
Rot. Bonds5

About (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 46200107) has the molecular formula C31H22FN5O5 and a molecular weight of 563.55 g/mol. Its IUPAC name is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)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-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione
PubChem CID46200107
Molecular FormulaC31H22FN5O5
Molecular Weight563.55 g/mol
Exact Mass563.16
IUPAC Name(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C31H22FN5O5/c1-42-24-11-8-21-16-37(28(39)25(21)26(24)32)17-31(29(40)35-30(41)36-31)13-12-18-4-6-19(7-5-18)27-23(38)10-9-22(34-27)20-3-2-14-33-15-20/h2-11,14-15,38H,16-17H2,1H3,(H2,35,36,40,41)/t31-/m1/s1
InChIKeyYRQXTHXMHPBGAB-WJOKGBTCSA-N
XLogP3.25
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.55
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)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-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione (CID 46200107) is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)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-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)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-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)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-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is YRQXTHXMHPBGAB-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H22FN5O5/c1-42-24-11-8-21-16-37(28(39)25(21)26(24)32)17-31(29(40)35-30(41)36-31)13-12-18-4-6-19(7-5-18)27-23(38)10-9-22(34-27)20-3-2-14-33-15-20/h2-11,14-15,38H,16-17H2,1H3,(H2,35,36,40,41)/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-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 563.55 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 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-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46200107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).