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

C22H19BrF3N7O3 — CID 130301979

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

2-[4-bromo-2-oxo-1'-(1H-pyrazolo[4,3-d]pyrimidine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 130301979) has the molecular formula C22H19BrF3N7O3 and a molecular weight of 566.34 g/mol. Its IUPAC name is 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[4,3-d]pyrimidine-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[4,3-d]pyrimidine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 130301979
• Molecular Formula: C22H19BrF3N7O3
• Molecular Weight: 566.34 g/mol
• Exact Mass: 565.07
• IUPAC Name: 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[4,3-d]pyrimidine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: O=C(CN1C(=O)C2(CCN(C(=O)c3ncc4[nH]ncc4n3)CC2)c2c(Br)cccc21)NCC(F)(F)F
• InChI: InChI=1S/C22H19BrF3N7O3/c23-12-2-1-3-15-17(12)21(20(36)33(15)10-16(34)28-11-22(24,25)26)4-6-32(7-5-21)19(35)18-27-8-14-13(30-18)9-29-31-14/h1-3,8-9H,4-7,10-11H2,(H,28,34)(H,29,31)
• InChIKey: ZEHNJHDRKDTVFC-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 124.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.34
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[4,3-d]pyrimidine-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[4,3-d]pyrimidine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 130301979) is 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[4,3-d]pyrimidine-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[4,3-d]pyrimidine-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[4,3-d]pyrimidine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1C(=O)C2(CCN(C(=O)c3ncc4[nH]ncc4n3)CC2)c2c(Br)cccc21)NCC(F)(F)F.

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

The InChIKey is ZEHNJHDRKDTVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3N7O3/c23-12-2-1-3-15-17(12)21(20(36)33(15)10-16(34)28-11-22(24,25)26)4-6-32(7-5-21)19(35)18-27-8-14-13(30-18)9-29-31-14/h1-3,8-9H,4-7,10-11H2,(H,28,34)(H,29,31).

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

2-[4-bromo-2-oxo-1'-(1H-pyrazolo[4,3-d]pyrimidine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 566.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[4,3-d]pyrimidine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 130301979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).