5-[[1-[2-oxo-2-[4-(2-pyrimidin-2-ylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid

C26H27N7O4 — CID 123309169

About 5-[[1-[2-oxo-2-[4-(2-pyrimidin-2-ylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid

5-[[1-[2-oxo-2-[4-(2-pyrimidin-2-ylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid (PubChem CID 123309169) has the molecular formula C26H27N7O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is 5-[[1-[2-oxo-2-[4-(2-pyrimidin-2-ylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[1-[2-oxo-2-[4-(2-pyrimidin-2-ylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid
• PubChem CID: 123309169
• Molecular Formula: C26H27N7O4
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.21
• IUPAC Name: 5-[[1-[2-oxo-2-[4-(2-pyrimidin-2-ylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid
• SMILES: O=C(O)c1n[nH]c2ccc(NC(=O)C3CCN(CC(=O)N4CCC(C#Cc5ncccn5)CC4)C3)cc12
• InChI: InChI=1S/C26H27N7O4/c34-23(33-12-6-17(7-13-33)2-5-22-27-9-1-10-28-22)16-32-11-8-18(15-32)25(35)29-19-3-4-21-20(14-19)24(26(36)37)31-30-21/h1,3-4,9-10,14,17-18H,6-8,11-13,15-16H2,(H,29,35)(H,30,31)(H,36,37)
• InChIKey: CJSQECQGDOLFMU-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 144.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-oxo-2-[4-(2-pyrimidin-2-ylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid?

The IUPAC name of 5-[[1-[2-oxo-2-[4-(2-pyrimidin-2-ylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid (CID 123309169) is 5-[[1-[2-oxo-2-[4-(2-pyrimidin-2-ylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid.

What is the SMILES notation for 5-[[1-[2-oxo-2-[4-(2-pyrimidin-2-ylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid?

The canonical SMILES for 5-[[1-[2-oxo-2-[4-(2-pyrimidin-2-ylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid is O=C(O)c1n[nH]c2ccc(NC(=O)C3CCN(CC(=O)N4CCC(C#Cc5ncccn5)CC4)C3)cc12.

What is the InChIKey of 5-[[1-[2-oxo-2-[4-(2-pyrimidin-2-ylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid?

The InChIKey is CJSQECQGDOLFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O4/c34-23(33-12-6-17(7-13-33)2-5-22-27-9-1-10-28-22)16-32-11-8-18(15-32)25(35)29-19-3-4-21-20(14-19)24(26(36)37)31-30-21/h1,3-4,9-10,14,17-18H,6-8,11-13,15-16H2,(H,29,35)(H,30,31)(H,36,37).

What are the key properties of 5-[[1-[2-oxo-2-[4-(2-pyrimidin-2-ylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid?

5-[[1-[2-oxo-2-[4-(2-pyrimidin-2-ylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid has a molecular weight of 501.55 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[2-oxo-2-[4-(2-pyrimidin-2-ylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 123309169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).