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

C23H20ClF3N6O3 — CID 130301976

About 2-[5-chloro-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-[5-chloro-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 130301976) has the molecular formula C23H20ClF3N6O3 and a molecular weight of 520.90 g/mol. Its IUPAC name is 2-[5-chloro-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-[5-chloro-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: 130301976
• Molecular Formula: C23H20ClF3N6O3
• Molecular Weight: 520.90 g/mol
• Exact Mass: 520.12
• IUPAC Name: 2-[5-chloro-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)c2cc(Cl)ccc21)NCC(F)(F)F
• InChI: InChI=1S/C23H20ClF3N6O3/c24-15-1-2-17-16(8-15)22(21(36)33(17)11-18(34)29-12-23(25,26)27)3-5-32(6-4-22)20(35)14-7-13-10-30-31-19(13)28-9-14/h1-2,7-10H,3-6,11-12H2,(H,29,34)(H,28,30,31)
• InChIKey: GIGLIXBAHHCLTJ-UHFFFAOYSA-N
• XLogP: 2.81
• 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	520.90
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-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-[5-chloro-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 130301976) is 2-[5-chloro-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-[5-chloro-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-[5-chloro-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)c2cc(Cl)ccc21)NCC(F)(F)F.

What is the InChIKey of 2-[5-chloro-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 GIGLIXBAHHCLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O3/c24-15-1-2-17-16(8-15)22(21(36)33(17)11-18(34)29-12-23(25,26)27)3-5-32(6-4-22)20(35)14-7-13-10-30-31-19(13)28-9-14/h1-2,7-10H,3-6,11-12H2,(H,29,34)(H,28,30,31).

What are the key properties of 2-[5-chloro-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-[5-chloro-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 520.90 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-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 130301976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).