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

C31H21F2N5O5 — CID 46200108

IUPAC(5R)-5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)c(F)c3)NC(=O)NC1=O)C2
InChIInChI=1S/C31H21F2N5O5/c1-43-24-9-5-19-15-38(28(40)25(19)26(24)33)16-31(29(41)36-30(42)37-31)11-10-17-4-6-20(21(32)13-17)27-23(39)8-7-22(35-27)18-3-2-12-34-14-18/h2-9,12-14,39H,15-16H2,1H3,(H2,36,37,41,42)/t31-/m1/s1
InChIKeyXTIYAPBWPWJQGE-WJOKGBTCSA-N
MW581.54 g/mol
LogP3.39
Rot. Bonds5

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

(5R)-5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 46200108) has the molecular formula C31H21F2N5O5 and a molecular weight of 581.54 g/mol. Its IUPAC name is (5R)-5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID46200108
Molecular FormulaC31H21F2N5O5
Molecular Weight581.54 g/mol
Exact Mass581.15
IUPAC Name(5R)-5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)c(F)c3)NC(=O)NC1=O)C2
InChIInChI=1S/C31H21F2N5O5/c1-43-24-9-5-19-15-38(28(40)25(19)26(24)33)16-31(29(41)36-30(42)37-31)11-10-17-4-6-20(21(32)13-17)27-23(39)8-7-22(35-27)18-3-2-12-34-14-18/h2-9,12-14,39H,15-16H2,1H3,(H2,36,37,41,42)/t31-/m1/s1
InChIKeyXTIYAPBWPWJQGE-WJOKGBTCSA-N
XLogP3.39
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.54
LogP ≤ 53.39
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-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 46200108) is (5R)-5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)c(F)c3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is XTIYAPBWPWJQGE-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H21F2N5O5/c1-43-24-9-5-19-15-38(28(40)25(19)26(24)33)16-31(29(41)36-30(42)37-31)11-10-17-4-6-20(21(32)13-17)27-23(39)8-7-22(35-27)18-3-2-12-34-14-18/h2-9,12-14,39H,15-16H2,1H3,(H2,36,37,41,42)/t31-/m1/s1.
What are the key properties of (5R)-5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 581.54 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46200108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).