(3R)-3-[2-[3-(6-chloro-1-ethylpyrazolo[4,3-c]pyridin-4-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate

C44H41ClN8O6 — CID 159386532

About (3R)-3-[2-[3-(6-chloro-1-ethylpyrazolo[4,3-c]pyridin-4-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate

(3R)-3-[2-[3-(6-chloro-1-ethylpyrazolo[4,3-c]pyridin-4-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 159386532) has the molecular formula C44H41ClN8O6 and a molecular weight of 813.32 g/mol. Its IUPAC name is (3R)-3-[2-[3-(6-chloro-1-ethylpyrazolo[4,3-c]pyridin-4-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: (3R)-3-[2-[3-(6-chloro-1-ethylpyrazolo[4,3-c]pyridin-4-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate
• PubChem CID: 159386532
• Molecular Formula: C44H41ClN8O6
• Molecular Weight: 813.32 g/mol
• Exact Mass: 812.28
• IUPAC Name: (3R)-3-[2-[3-(6-chloro-1-ethylpyrazolo[4,3-c]pyridin-4-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate
• SMILES: CCn1cnc2c(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)nc(C(=O)OC)cc21.CCn1ncc2c(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)nc(Cl)cc21
• InChI: InChI=1S/C23H22N4O4.C21H19ClN4O2/c1-4-27-14-24-20-18(27)13-17(21(28)31-3)25-19(20)16-7-5-6-15(12-16)8-9-23(30)10-11-26(2)22(23)29;1-3-26-17-12-18(22)24-19(16(17)13-23-26)15-6-4-5-14(11-15)7-8-21(28)9-10-25(2)20(21)27/h5-7,12-14,30H,4,10-11H2,1-3H3;4-6,11-13,28H,3,9-10H2,1-2H3/t23-;21-/m00/s1
• InChIKey: LLOJLKDMPPMQRR-IECDAOIRSA-N
• XLogP: 4.57
• TPSA: 168.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.32
LogP ≤ 5	4.57
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-1-ethylpyrazolo[4,3-c]pyridin-4-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate?

The IUPAC name of (3R)-3-[2-[3-(6-chloro-1-ethylpyrazolo[4,3-c]pyridin-4-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate (CID 159386532) is (3R)-3-[2-[3-(6-chloro-1-ethylpyrazolo[4,3-c]pyridin-4-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate.

What is the SMILES notation for (3R)-3-[2-[3-(6-chloro-1-ethylpyrazolo[4,3-c]pyridin-4-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate?

The canonical SMILES for (3R)-3-[2-[3-(6-chloro-1-ethylpyrazolo[4,3-c]pyridin-4-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate is CCn1cnc2c(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)nc(C(=O)OC)cc21.CCn1ncc2c(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)nc(Cl)cc21.

What is the InChIKey of (3R)-3-[2-[3-(6-chloro-1-ethylpyrazolo[4,3-c]pyridin-4-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate?

The InChIKey is LLOJLKDMPPMQRR-IECDAOIRSA-N. The full InChI is InChI=1S/C23H22N4O4.C21H19ClN4O2/c1-4-27-14-24-20-18(27)13-17(21(28)31-3)25-19(20)16-7-5-6-15(12-16)8-9-23(30)10-11-26(2)22(23)29;1-3-26-17-12-18(22)24-19(16(17)13-23-26)15-6-4-5-14(11-15)7-8-21(28)9-10-25(2)20(21)27/h5-7,12-14,30H,4,10-11H2,1-3H3;4-6,11-13,28H,3,9-10H2,1-2H3/t23-;21-/m00/s1.

What are the key properties of (3R)-3-[2-[3-(6-chloro-1-ethylpyrazolo[4,3-c]pyridin-4-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate?

(3R)-3-[2-[3-(6-chloro-1-ethylpyrazolo[4,3-c]pyridin-4-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 813.32 g/mol, XLogP of 4.57, 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-1-ethylpyrazolo[4,3-c]pyridin-4-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 159386532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).