(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione

C31H26F2N4O5 — CID 58042042

IUPAC(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCOCC5)n4)c(F)c3)CC(=O)NC1=O)C2
InChIInChI=1S/C31H26F2N4O5/c1-41-24-8-6-20-17-37(29(39)27(20)28(24)33)18-31(16-26(38)35-30(31)40)10-9-19-5-7-21(22(32)15-19)23-3-2-4-25(34-23)36-11-13-42-14-12-36/h2-8,15H,11-14,16-18H2,1H3,(H,35,38,40)/t31-/m1/s1
InChIKeyGRRYXYYSAPMRDG-WJOKGBTCSA-N
MW572.57 g/mol
LogP2.91
Rot. Bonds5

About (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione

(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 58042042) has the molecular formula C31H26F2N4O5 and a molecular weight of 572.57 g/mol. Its IUPAC name is (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione
PubChem CID58042042
Molecular FormulaC31H26F2N4O5
Molecular Weight572.57 g/mol
Exact Mass572.19
IUPAC Name(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCOCC5)n4)c(F)c3)CC(=O)NC1=O)C2
InChIInChI=1S/C31H26F2N4O5/c1-41-24-8-6-20-17-37(29(39)27(20)28(24)33)18-31(16-26(38)35-30(31)40)10-9-19-5-7-21(22(32)15-19)23-3-2-4-25(34-23)36-11-13-42-14-12-36/h2-8,15H,11-14,16-18H2,1H3,(H,35,38,40)/t31-/m1/s1
InChIKeyGRRYXYYSAPMRDG-WJOKGBTCSA-N
XLogP2.91
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.57
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione (CID 58042042) is (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCOCC5)n4)c(F)c3)CC(=O)NC1=O)C2.
What is the InChIKey of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione?
The InChIKey is GRRYXYYSAPMRDG-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H26F2N4O5/c1-41-24-8-6-20-17-37(29(39)27(20)28(24)33)18-31(16-26(38)35-30(31)40)10-9-19-5-7-21(22(32)15-19)23-3-2-4-25(34-23)36-11-13-42-14-12-36/h2-8,15H,11-14,16-18H2,1H3,(H,35,38,40)/t31-/m1/s1.
What are the key properties of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione?
(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 572.57 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-fluoro-4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58042042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).