(3S)-3-[2-[4-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]pyrrolidine-2,5-dione

C90H73F7N12O20S2 — CID 161193266

About (3S)-3-[2-[4-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]pyrrolidine-2,5-dione

(3S)-3-[2-[4-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 161193266) has the molecular formula C90H73F7N12O20S2 and a molecular weight of 1839.76 g/mol. Its IUPAC name is (3S)-3-[2-[4-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-[2-[4-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]pyrrolidine-2,5-dione
• PubChem CID: 161193266
• Molecular Formula: C90H73F7N12O20S2
• Molecular Weight: 1839.76 g/mol
• Exact Mass: 1838.44
• IUPAC Name: (3S)-3-[2-[4-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(O)(O)C(F)(F)F)cc3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(F)c(C(O)(O)C(F)(F)F)c3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccnc(SC)n3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccnc(SC)n3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C24H18F4N2O6.C24H19F3N2O6.2C21H18N4O4S/c1-36-15-4-3-14-11-30(20(32)16(14)9-15)12-22(10-19(31)29-21(22)33)7-6-13-2-5-18(25)17(8-13)23(34,35)24(26,27)28;1-35-17-7-4-15-12-29(20(31)18(15)10-17)13-22(11-19(30)28-21(22)32)9-8-14-2-5-16(6-3-14)23(33,34)24(25,26)27;2*1-29-15-4-3-13-11-25(18(27)16(13)9-15)12-21(10-17(26)24-19(21)28)7-5-14-6-8-22-20(23-14)30-2/h2-5,8-9,34-35H,10-12H2,1H3,(H,29,31,33);2-7,10,33-34H,11-13H2,1H3,(H,28,30,32);2*3-4,6,8-9H,10-12H2,1-2H3,(H,24,26,28)/t2*22-;2*21-/m1110/s1
• InChIKey: UTZSNICEMAXUJK-YOQAOQNDSA-N
• XLogP: 5.50
• TPSA: 435.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1839.76
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]pyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-[2-[4-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]pyrrolidine-2,5-dione (CID 161193266) is (3S)-3-[2-[4-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-3-[2-[4-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]pyrrolidine-2,5-dione?

The canonical SMILES for (3S)-3-[2-[4-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]pyrrolidine-2,5-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(O)(O)C(F)(F)F)cc3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(F)c(C(O)(O)C(F)(F)F)c3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccnc(SC)n3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccnc(SC)n3)CC(=O)NC1=O)C2.

What is the InChIKey of (3S)-3-[2-[4-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]pyrrolidine-2,5-dione?

The InChIKey is UTZSNICEMAXUJK-YOQAOQNDSA-N. The full InChI is InChI=1S/C24H18F4N2O6.C24H19F3N2O6.2C21H18N4O4S/c1-36-15-4-3-14-11-30(20(32)16(14)9-15)12-22(10-19(31)29-21(22)33)7-6-13-2-5-18(25)17(8-13)23(34,35)24(26,27)28;1-35-17-7-4-15-12-29(20(31)18(15)10-17)13-22(11-19(30)28-21(22)32)9-8-14-2-5-16(6-3-14)23(33,34)24(25,26)27;2*1-29-15-4-3-13-11-25(18(27)16(13)9-15)12-21(10-17(26)24-19(21)28)7-5-14-6-8-22-20(23-14)30-2/h2-5,8-9,34-35H,10-12H2,1H3,(H,29,31,33);2-7,10,33-34H,11-13H2,1H3,(H,28,30,32);2*3-4,6,8-9H,10-12H2,1-2H3,(H,24,26,28)/t2*22-;2*21-/m1110/s1.

What are the key properties of (3S)-3-[2-[4-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]pyrrolidine-2,5-dione?

(3S)-3-[2-[4-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 1839.76 g/mol, XLogP of 5.50, 16 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[4-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 161193266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).