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

C23H19BrF4N6O3 — CID 130301920

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

2-[4-bromo-5-fluoro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 130301920) has the molecular formula C23H19BrF4N6O3 and a molecular weight of 583.34 g/mol. Its IUPAC name is 2-[4-bromo-5-fluoro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-5-fluoro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 130301920
• Molecular Formula: C23H19BrF4N6O3
• Molecular Weight: 583.34 g/mol
• Exact Mass: 582.06
• IUPAC Name: 2-[4-bromo-5-fluoro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: O=C(CN1C(=O)C2(CCN(C(=O)c3cnc4[nH]ncc4c3)CC2)c2c1ccc(F)c2Br)NCC(F)(F)F
• InChI: InChI=1S/C23H19BrF4N6O3/c24-18-14(25)1-2-15-17(18)22(21(37)34(15)10-16(35)30-11-23(26,27)28)3-5-33(6-4-22)20(36)13-7-12-9-31-32-19(12)29-8-13/h1-2,7-9H,3-6,10-11H2,(H,30,35)(H,29,31,32)
• InChIKey: TWOBFBZRYQZSSF-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.34
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-bromo-5-fluoro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 130301920) is 2-[4-bromo-5-fluoro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-5-fluoro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1C(=O)C2(CCN(C(=O)c3cnc4[nH]ncc4c3)CC2)c2c1ccc(F)c2Br)NCC(F)(F)F.

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

The InChIKey is TWOBFBZRYQZSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF4N6O3/c24-18-14(25)1-2-15-17(18)22(21(37)34(15)10-16(35)30-11-23(26,27)28)3-5-33(6-4-22)20(36)13-7-12-9-31-32-19(12)29-8-13/h1-2,7-9H,3-6,10-11H2,(H,30,35)(H,29,31,32).

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

2-[4-bromo-5-fluoro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 583.34 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-5-fluoro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 130301920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).