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

C23H20BrF3N6O3 — CID 130301945

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

2-[4-bromo-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 130301945) has the molecular formula C23H20BrF3N6O3 and a molecular weight of 565.35 g/mol. Its IUPAC name is 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 130301945
• Molecular Formula: C23H20BrF3N6O3
• Molecular Weight: 565.35 g/mol
• Exact Mass: 564.07
• IUPAC Name: 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[3,4-c]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)c3cc4cn[nH]c4cn3)CC2)c2c(Br)cccc21)NCC(F)(F)F
• InChI: InChI=1S/C23H20BrF3N6O3/c24-14-2-1-3-17-19(14)22(21(36)33(17)11-18(34)29-12-23(25,26)27)4-6-32(7-5-22)20(35)15-8-13-9-30-31-16(13)10-28-15/h1-3,8-10H,4-7,11-12H2,(H,29,34)(H,30,31)
• InChIKey: ZTTAUPUZEFEPNE-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.35
LogP ≤ 5	2.92
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[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 130301945) is 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[3,4-c]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-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[3,4-c]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)c3cc4cn[nH]c4cn3)CC2)c2c(Br)cccc21)NCC(F)(F)F.

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

The InChIKey is ZTTAUPUZEFEPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF3N6O3/c24-14-2-1-3-17-19(14)22(21(36)33(17)11-18(34)29-12-23(25,26)27)4-6-32(7-5-22)20(35)15-8-13-9-30-31-16(13)10-28-15/h1-3,8-10H,4-7,11-12H2,(H,29,34)(H,30,31).

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

2-[4-bromo-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 565.35 g/mol, XLogP of 2.92, 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[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 130301945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).