2-[4'-bromo-2'-oxo-1-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide

C21H16BrF3N6O3 — CID 130323599

About 2-[4'-bromo-2'-oxo-1-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[4'-bromo-2'-oxo-1-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 130323599) has the molecular formula C21H16BrF3N6O3 and a molecular weight of 537.30 g/mol. Its IUPAC name is 2-[4'-bromo-2'-oxo-1-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4'-bromo-2'-oxo-1-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 130323599
• Molecular Formula: C21H16BrF3N6O3
• Molecular Weight: 537.30 g/mol
• Exact Mass: 536.04
• IUPAC Name: 2-[4'-bromo-2'-oxo-1-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: O=C(CN1C(=O)C2(CN(C(=O)c3ccc4[nH]ncc4n3)C2)c2c(Br)cccc21)NCC(F)(F)F
• InChI: InChI=1S/C21H16BrF3N6O3/c22-11-2-1-3-15-17(11)20(19(34)31(15)7-16(32)26-8-21(23,24)25)9-30(10-20)18(33)13-5-4-12-14(28-13)6-27-29-12/h1-6H,7-10H2,(H,26,32)(H,27,29)
• InChIKey: CDBMZPINPGWOAA-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.30
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4'-bromo-2'-oxo-1-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-[4'-bromo-2'-oxo-1-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 130323599) is 2-[4'-bromo-2'-oxo-1-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for 2-[4'-bromo-2'-oxo-1-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-[4'-bromo-2'-oxo-1-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1C(=O)C2(CN(C(=O)c3ccc4[nH]ncc4n3)C2)c2c(Br)cccc21)NCC(F)(F)F.

What is the InChIKey of 2-[4'-bromo-2'-oxo-1-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is CDBMZPINPGWOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF3N6O3/c22-11-2-1-3-15-17(11)20(19(34)31(15)7-16(32)26-8-21(23,24)25)9-30(10-20)18(33)13-5-4-12-14(28-13)6-27-29-12/h1-6H,7-10H2,(H,26,32)(H,27,29).

What are the key properties of 2-[4'-bromo-2'-oxo-1-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide?

2-[4'-bromo-2'-oxo-1-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 537.30 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4'-bromo-2'-oxo-1-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 130323599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).