ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate;(6-methyl-3-pyridinyl)boronic acid

C54H52BClN6O10 — CID 161196462

About ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate;(6-methyl-3-pyridinyl)boronic acid

ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate;(6-methyl-3-pyridinyl)boronic acid (PubChem CID 161196462) has the molecular formula C54H52BClN6O10 and a molecular weight of 991.31 g/mol. Its IUPAC name is ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate;(6-methyl-3-pyridinyl)boronic acid.

Molecular Properties

• Compound Name: ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate;(6-methyl-3-pyridinyl)boronic acid
• PubChem CID: 161196462
• Molecular Formula: C54H52BClN6O10
• Molecular Weight: 991.31 g/mol
• Exact Mass: 990.35
• IUPAC Name: ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate;(6-methyl-3-pyridinyl)boronic acid
• SMILES: CCOC(=O)c1cc(-c2ccc(C)nc2)cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CCOC(=O)c1cc(Cl)cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.Cc1ccc(B(O)O)cn1
• InChI: InChI=1S/C27H25N3O4.C21H19ClN2O4.C6H8BNO2/c1-4-34-25(31)24-16-22(21-9-8-18(2)28-17-21)15-23(29-24)20-7-5-6-19(14-20)10-11-27(33)12-13-30(3)26(27)32;1-3-28-19(25)18-13-16(22)12-17(23-18)15-6-4-5-14(11-15)7-8-21(27)9-10-24(2)20(21)26;1-5-2-3-6(4-8-5)7(9)10/h5-9,14-17,33H,4,12-13H2,1-3H3;4-6,11-13,27H,3,9-10H2,1-2H3;2-4,9-10H,1H3/t27-;21-;/m00./s1
• InChIKey: UUKGHUOATAKYHG-PTWXABDVSA-N
• XLogP: 4.83
• TPSA: 225.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.31
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate;(6-methyl-3-pyridinyl)boronic acid?

The IUPAC name of ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate;(6-methyl-3-pyridinyl)boronic acid (CID 161196462) is ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate;(6-methyl-3-pyridinyl)boronic acid.

What is the SMILES notation for ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate;(6-methyl-3-pyridinyl)boronic acid?

The canonical SMILES for ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate;(6-methyl-3-pyridinyl)boronic acid is CCOC(=O)c1cc(-c2ccc(C)nc2)cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CCOC(=O)c1cc(Cl)cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.Cc1ccc(B(O)O)cn1.

What is the InChIKey of ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate;(6-methyl-3-pyridinyl)boronic acid?

The InChIKey is UUKGHUOATAKYHG-PTWXABDVSA-N. The full InChI is InChI=1S/C27H25N3O4.C21H19ClN2O4.C6H8BNO2/c1-4-34-25(31)24-16-22(21-9-8-18(2)28-17-21)15-23(29-24)20-7-5-6-19(14-20)10-11-27(33)12-13-30(3)26(27)32;1-3-28-19(25)18-13-16(22)12-17(23-18)15-6-4-5-14(11-15)7-8-21(27)9-10-24(2)20(21)26;1-5-2-3-6(4-8-5)7(9)10/h5-9,14-17,33H,4,12-13H2,1-3H3;4-6,11-13,27H,3,9-10H2,1-2H3;2-4,9-10H,1H3/t27-;21-;/m00./s1.

What are the key properties of ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate;(6-methyl-3-pyridinyl)boronic acid?

ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate;(6-methyl-3-pyridinyl)boronic acid has a molecular weight of 991.31 g/mol, XLogP of 4.83, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate;(6-methyl-3-pyridinyl)boronic acid is sourced from PubChem (CID 161196462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).