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

C48H34BrFN6O6 — CID 158236798

IUPAC2-(4-bromophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)cc3)CC(=O)NC1=O)C2.Oc1ccc(-c2cccnc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C32H23FN4O5.C16H11BrN2O/c1-42-25-11-8-22-17-37(30(40)27(22)28(25)33)18-32(15-26(39)36-31(32)41)13-12-19-4-6-20(7-5-19)29-24(38)10-9-23(35-29)21-3-2-14-34-16-21;17-13-5-3-11(4-6-13)16-15(20)8-7-14(19-16)12-2-1-9-18-10-12/h2-11,14,16,38H,15,17-18H2,1H3,(H,36,39,41);1-10,20H/t32-;/m1./s1
InChIKeyGFBGMQPJSXJPDM-RYWNGCACSA-N
MW889.74 g/mol
LogP7.98
Rot. Bonds7

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

2-(4-bromophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 158236798) has the molecular formula C48H34BrFN6O6 and a molecular weight of 889.74 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione
PubChem CID158236798
Molecular FormulaC48H34BrFN6O6
Molecular Weight889.74 g/mol
Exact Mass888.17
IUPAC Name2-(4-bromophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)cc3)CC(=O)NC1=O)C2.Oc1ccc(-c2cccnc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C32H23FN4O5.C16H11BrN2O/c1-42-25-11-8-22-17-37(30(40)27(22)28(25)33)18-32(15-26(39)36-31(32)41)13-12-19-4-6-20(7-5-19)29-24(38)10-9-23(35-29)21-3-2-14-34-16-21;17-13-5-3-11(4-6-13)16-15(20)8-7-14(19-16)12-2-1-9-18-10-12/h2-11,14,16,38H,15,17-18H2,1H3,(H,36,39,41);1-10,20H/t32-;/m1./s1
InChIKeyGFBGMQPJSXJPDM-RYWNGCACSA-N
XLogP7.98
TPSA167.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.74
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione?
The IUPAC name of 2-(4-bromophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione (CID 158236798) is 2-(4-bromophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 2-(4-bromophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione?
The canonical SMILES for 2-(4-bromophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)cc3)CC(=O)NC1=O)C2.Oc1ccc(-c2cccnc2)nc1-c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione?
The InChIKey is GFBGMQPJSXJPDM-RYWNGCACSA-N. The full InChI is InChI=1S/C32H23FN4O5.C16H11BrN2O/c1-42-25-11-8-22-17-37(30(40)27(22)28(25)33)18-32(15-26(39)36-31(32)41)13-12-19-4-6-20(7-5-19)29-24(38)10-9-23(35-29)21-3-2-14-34-16-21;17-13-5-3-11(4-6-13)16-15(20)8-7-14(19-16)12-2-1-9-18-10-12/h2-11,14,16,38H,15,17-18H2,1H3,(H,36,39,41);1-10,20H/t32-;/m1./s1.
What are the key properties of 2-(4-bromophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione?
2-(4-bromophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 889.74 g/mol, XLogP of 7.98, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-pyridin-3-ylpyridin-3-ol;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 158236798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).