1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate

C44H37N11O7 — CID 157401974

About 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate

1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (PubChem CID 157401974) has the molecular formula C44H37N11O7 and a molecular weight of 831.85 g/mol. Its IUPAC name is 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
• PubChem CID: 157401974
• Molecular Formula: C44H37N11O7
• Molecular Weight: 831.85 g/mol
• Exact Mass: 831.29
• IUPAC Name: 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
• SMILES: C.CN1CC[C@@](O)(C#Cc2cc(C#N)cc(-n3nc(C(N)=O)c4cccnc43)c2)C1=O.COC(=O)c1nn(-c2cc(C#N)cc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ncccc12
• InChI: InChI=1S/C22H17N5O4.C21H16N6O3.CH4/c1-26-9-7-22(30,21(26)29)6-5-14-10-15(13-23)12-16(11-14)27-19-17(4-3-8-24-19)18(25-27)20(28)31-2;1-26-8-6-21(30,20(26)29)5-4-13-9-14(12-22)11-15(10-13)27-19-16(3-2-7-24-19)17(25-27)18(23)28;/h3-4,8,10-12,30H,7,9H2,1-2H3;2-3,7,9-11,30H,6,8H2,1H3,(H2,23,28);1H4/t22-;21-;/m00./s1
• InChIKey: BNGWZEKORXCXKX-GMNNHNMPSA-N
• XLogP: 2.00
• TPSA: 259.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.85
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?

The IUPAC name of 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (CID 157401974) is 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.

What is the SMILES notation for 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?

The canonical SMILES for 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is C.CN1CC[C@@](O)(C#Cc2cc(C#N)cc(-n3nc(C(N)=O)c4cccnc43)c2)C1=O.COC(=O)c1nn(-c2cc(C#N)cc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ncccc12.

What is the InChIKey of 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?

The InChIKey is BNGWZEKORXCXKX-GMNNHNMPSA-N. The full InChI is InChI=1S/C22H17N5O4.C21H16N6O3.CH4/c1-26-9-7-22(30,21(26)29)6-5-14-10-15(13-23)12-16(11-14)27-19-17(4-3-8-24-19)18(25-27)20(28)31-2;1-26-8-6-21(30,20(26)29)5-4-13-9-14(12-22)11-15(10-13)27-19-16(3-2-7-24-19)17(25-27)18(23)28;/h3-4,8,10-12,30H,7,9H2,1-2H3;2-3,7,9-11,30H,6,8H2,1H3,(H2,23,28);1H4/t22-;21-;/m00./s1.

What are the key properties of 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?

1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate has a molecular weight of 831.85 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 157401974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).