(3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] propanoate

C100H85N15O17 — CID 157457510

About (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] propanoate

(3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] propanoate (PubChem CID 157457510) has the molecular formula C100H85N15O17 and a molecular weight of 1768.87 g/mol. Its IUPAC name is (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] propanoate.

Molecular Properties

• Compound Name: (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] propanoate
• PubChem CID: 157457510
• Molecular Formula: C100H85N15O17
• Molecular Weight: 1768.87 g/mol
• Exact Mass: 1767.62
• IUPAC Name: (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] propanoate
• SMILES: CCC(=O)Oc1ccc(-c2cnn(C)c2)nc1-c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)CC(=O)NC2=O)cc1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4O)cc3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)C)cc3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C35H31N5O6.C34H29N5O6.C31H25N5O5/c1-21(2)33(43)46-29-12-11-28(25-17-36-39(3)18-25)37-31(29)23-7-5-22(6-8-23)13-14-35(16-30(41)38-34(35)44)20-40-19-24-9-10-26(45-4)15-27(24)32(40)42;1-4-30(41)45-28-12-11-27(24-17-35-38(2)18-24)36-31(28)22-7-5-21(6-8-22)13-14-34(16-29(40)37-33(34)43)20-39-19-23-9-10-25(44-3)15-26(23)32(39)42;1-35-16-22(15-32-35)25-9-10-26(37)28(33-25)20-5-3-19(4-6-20)11-12-31(14-27(38)34-30(31)40)18-36-17-21-7-8-23(41-2)13-24(21)29(36)39/h5-12,15,17-18,21H,16,19-20H2,1-4H3,(H,38,41,44);5-12,15,17-18H,4,16,19-20H2,1-3H3,(H,37,40,43);3-10,13,15-16,37H,14,17-18H2,1-2H3,(H,34,38,40)/t35-;34-;31-/m111/s1
• InChIKey: BTNOKUOLGFKEMT-OAEOSDKFSA-N
• XLogP: 10.18
• TPSA: 392.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1768.87
LogP ≤ 5	10.18
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-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] propanoate?

The IUPAC name of (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] propanoate (CID 157457510) is (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] propanoate.

What is the SMILES notation for (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] propanoate?

The canonical SMILES for (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] propanoate is CCC(=O)Oc1ccc(-c2cnn(C)c2)nc1-c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)CC(=O)NC2=O)cc1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4O)cc3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)C)cc3)CC(=O)NC1=O)C2.

What is the InChIKey of (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] propanoate?

The InChIKey is BTNOKUOLGFKEMT-OAEOSDKFSA-N. The full InChI is InChI=1S/C35H31N5O6.C34H29N5O6.C31H25N5O5/c1-21(2)33(43)46-29-12-11-28(25-17-36-39(3)18-25)37-31(29)23-7-5-22(6-8-23)13-14-35(16-30(41)38-34(35)44)20-40-19-24-9-10-26(45-4)15-27(24)32(40)42;1-4-30(41)45-28-12-11-27(24-17-35-38(2)18-24)36-31(28)22-7-5-21(6-8-22)13-14-34(16-29(40)37-33(34)43)20-39-19-23-9-10-25(44-3)15-26(23)32(39)42;1-35-16-22(15-32-35)25-9-10-26(37)28(33-25)20-5-3-19(4-6-20)11-12-31(14-27(38)34-30(31)40)18-36-17-21-7-8-23(41-2)13-24(21)29(36)39/h5-12,15,17-18,21H,16,19-20H2,1-4H3,(H,38,41,44);5-12,15,17-18H,4,16,19-20H2,1-3H3,(H,37,40,43);3-10,13,15-16,37H,14,17-18H2,1-2H3,(H,34,38,40)/t35-;34-;31-/m111/s1.

What are the key properties of (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] propanoate?

(3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] propanoate has a molecular weight of 1768.87 g/mol, XLogP of 10.18, 19 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate;[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] propanoate is sourced from PubChem (CID 157457510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).