(3S)-3-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione

C110H103F5N16O17S — CID 159527085

About (3S)-3-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione

(3S)-3-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 159527085) has the molecular formula C110H103F5N16O17S and a molecular weight of 2048.19 g/mol. Its IUPAC name is (3S)-3-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
• PubChem CID: 159527085
• Molecular Formula: C110H103F5N16O17S
• Molecular Weight: 2048.19 g/mol
• Exact Mass: 2046.73
• IUPAC Name: (3S)-3-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCCCC4)nc3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCOCC4)nc3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCSCC4)nc3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCc5ccc(F)cc5C4)nc3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C31H26F2N4O4.C27H27FN4O4.C26H25FN4O5.C26H25FN4O4S/c1-41-25-7-4-21-16-37(29(39)27(21)28(25)33)18-31(13-26(38)35-30(31)40)10-8-19-2-6-24(34-14-19)17-36-11-9-20-3-5-23(32)12-22(20)15-36;1-36-21-8-6-19-15-32(25(34)23(19)24(21)28)17-27(13-22(33)30-26(27)35)10-9-18-5-7-20(29-14-18)16-31-11-3-2-4-12-31;2*1-35-20-5-3-18-14-31(24(33)22(18)23(20)27)16-26(12-21(32)29-25(26)34)7-6-17-2-4-19(28-13-17)15-30-8-10-36-11-9-30/h2-7,12,14H,9,11,13,15-18H2,1H3,(H,35,38,40);5-8,14H,2-4,11-13,15-17H2,1H3,(H,30,33,35);2*2-5,13H,8-12,14-16H2,1H3,(H,29,32,34)/t31-;27-;2*26-/m1111/s1
• InChIKey: MCNFIQIBJAOPAT-LJQLTCBJSA-N
• XLogP: 8.14
• TPSA: 376.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2048.19
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'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-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (CID 159527085) is (3S)-3-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-3-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

The canonical SMILES for (3S)-3-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCCCC4)nc3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCOCC4)nc3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCSCC4)nc3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCc5ccc(F)cc5C4)nc3)CC(=O)NC1=O)C2.

What is the InChIKey of (3S)-3-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

The InChIKey is MCNFIQIBJAOPAT-LJQLTCBJSA-N. The full InChI is InChI=1S/C31H26F2N4O4.C27H27FN4O4.C26H25FN4O5.C26H25FN4O4S/c1-41-25-7-4-21-16-37(29(39)27(21)28(25)33)18-31(13-26(38)35-30(31)40)10-8-19-2-6-24(34-14-19)17-36-11-9-20-3-5-23(32)12-22(20)15-36;1-36-21-8-6-19-15-32(25(34)23(19)24(21)28)17-27(13-22(33)30-26(27)35)10-9-18-5-7-20(29-14-18)16-31-11-3-2-4-12-31;2*1-35-20-5-3-18-14-31(24(33)22(18)23(20)27)16-26(12-21(32)29-25(26)34)7-6-17-2-4-19(28-13-17)15-30-8-10-36-11-9-30/h2-7,12,14H,9,11,13,15-18H2,1H3,(H,35,38,40);5-8,14H,2-4,11-13,15-17H2,1H3,(H,30,33,35);2*2-5,13H,8-12,14-16H2,1H3,(H,29,32,34)/t31-;27-;2*26-/m1111/s1.

What are the key properties of (3S)-3-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

(3S)-3-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 2048.19 g/mol, XLogP of 8.14, 20 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 159527085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).