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

C32H22F2N4O5 — CID 58041752

IUPAC(3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)c(F)c3)CC(=O)NC1=O)C2
InChIInChI=1S/C32H22F2N4O5/c1-43-25-9-5-20-16-38(30(41)27(20)28(25)34)17-32(14-26(40)37-31(32)42)11-10-18-4-6-21(22(33)13-18)29-24(39)8-7-23(36-29)19-3-2-12-35-15-19/h2-9,12-13,15,39H,14,16-17H2,1H3,(H,37,40,42)/t32-/m1/s1
InChIKeyYEGMGLIVYAHXQF-JGCGQSQUSA-N
MW580.55 g/mol
LogP3.84
Rot. Bonds5

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

(3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 58041752) has the molecular formula C32H22F2N4O5 and a molecular weight of 580.55 g/mol. Its IUPAC name is (3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
PubChem CID58041752
Molecular FormulaC32H22F2N4O5
Molecular Weight580.55 g/mol
Exact Mass580.16
IUPAC Name(3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)c(F)c3)CC(=O)NC1=O)C2
InChIInChI=1S/C32H22F2N4O5/c1-43-25-9-5-20-16-38(30(41)27(20)28(25)34)17-32(14-26(40)37-31(32)42)11-10-18-4-6-21(22(33)13-18)29-24(39)8-7-23(36-29)19-3-2-12-35-15-19/h2-9,12-13,15,39H,14,16-17H2,1H3,(H,37,40,42)/t32-/m1/s1
InChIKeyYEGMGLIVYAHXQF-JGCGQSQUSA-N
XLogP3.84
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
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-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (CID 58041752) is (3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)c(F)c3)CC(=O)NC1=O)C2.
What is the InChIKey of (3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
The InChIKey is YEGMGLIVYAHXQF-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H22F2N4O5/c1-43-25-9-5-20-16-38(30(41)27(20)28(25)34)17-32(14-26(40)37-31(32)42)11-10-18-4-6-21(22(33)13-18)29-24(39)8-7-23(36-29)19-3-2-12-35-15-19/h2-9,12-13,15,39H,14,16-17H2,1H3,(H,37,40,42)/t32-/m1/s1.
What are the key properties of (3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
(3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 580.55 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[3-fluoro-4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58041752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).