(3R)-3-[2-[3-[6-chloro-4-(5-methylpyrazol-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methylpyrazol-1-yl)pyridine-2-carboxylate

C46H41ClN8O6 — CID 159255835

About (3R)-3-[2-[3-[6-chloro-4-(5-methylpyrazol-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methylpyrazol-1-yl)pyridine-2-carboxylate

(3R)-3-[2-[3-[6-chloro-4-(5-methylpyrazol-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 159255835) has the molecular formula C46H41ClN8O6 and a molecular weight of 837.34 g/mol. Its IUPAC name is (3R)-3-[2-[3-[6-chloro-4-(5-methylpyrazol-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: (3R)-3-[2-[3-[6-chloro-4-(5-methylpyrazol-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methylpyrazol-1-yl)pyridine-2-carboxylate
• PubChem CID: 159255835
• Molecular Formula: C46H41ClN8O6
• Molecular Weight: 837.34 g/mol
• Exact Mass: 836.28
• IUPAC Name: (3R)-3-[2-[3-[6-chloro-4-(5-methylpyrazol-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methylpyrazol-1-yl)pyridine-2-carboxylate
• SMILES: COC(=O)c1cc(-n2nccc2C)cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.Cc1ccnn1-c1cc(Cl)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1
• InChI: InChI=1S/C24H22N4O4.C22H19ClN4O2/c1-16-8-11-25-28(16)19-14-20(26-21(15-19)22(29)32-3)18-6-4-5-17(13-18)7-9-24(31)10-12-27(2)23(24)30;1-15-7-10-24-27(15)18-13-19(25-20(23)14-18)17-5-3-4-16(12-17)6-8-22(29)9-11-26(2)21(22)28/h4-6,8,11,13-15,31H,10,12H2,1-3H3;3-5,7,10,12-14,29H,9,11H2,1-2H3/t24-;22-/m00/s1
• InChIKey: KVWPTPHQGCLHNX-YCBRDRRGSA-N
• XLogP: 4.81
• TPSA: 168.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.34
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[3-[6-chloro-4-(5-methylpyrazol-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methylpyrazol-1-yl)pyridine-2-carboxylate?

The IUPAC name of (3R)-3-[2-[3-[6-chloro-4-(5-methylpyrazol-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methylpyrazol-1-yl)pyridine-2-carboxylate (CID 159255835) is (3R)-3-[2-[3-[6-chloro-4-(5-methylpyrazol-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methylpyrazol-1-yl)pyridine-2-carboxylate.

What is the SMILES notation for (3R)-3-[2-[3-[6-chloro-4-(5-methylpyrazol-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methylpyrazol-1-yl)pyridine-2-carboxylate?

The canonical SMILES for (3R)-3-[2-[3-[6-chloro-4-(5-methylpyrazol-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methylpyrazol-1-yl)pyridine-2-carboxylate is COC(=O)c1cc(-n2nccc2C)cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.Cc1ccnn1-c1cc(Cl)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1.

What is the InChIKey of (3R)-3-[2-[3-[6-chloro-4-(5-methylpyrazol-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methylpyrazol-1-yl)pyridine-2-carboxylate?

The InChIKey is KVWPTPHQGCLHNX-YCBRDRRGSA-N. The full InChI is InChI=1S/C24H22N4O4.C22H19ClN4O2/c1-16-8-11-25-28(16)19-14-20(26-21(15-19)22(29)32-3)18-6-4-5-17(13-18)7-9-24(31)10-12-27(2)23(24)30;1-15-7-10-24-27(15)18-13-19(25-20(23)14-18)17-5-3-4-16(12-17)6-8-22(29)9-11-26(2)21(22)28/h4-6,8,11,13-15,31H,10,12H2,1-3H3;3-5,7,10,12-14,29H,9,11H2,1-2H3/t24-;22-/m00/s1.

What are the key properties of (3R)-3-[2-[3-[6-chloro-4-(5-methylpyrazol-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methylpyrazol-1-yl)pyridine-2-carboxylate?

(3R)-3-[2-[3-[6-chloro-4-(5-methylpyrazol-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 837.34 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-[3-[6-chloro-4-(5-methylpyrazol-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 159255835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).