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

C23H19ClF4N6O3 — CID 130301966

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

2-[4-chloro-5-fluoro-2-oxo-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 130301966) has the molecular formula C23H19ClF4N6O3 and a molecular weight of 538.89 g/mol. Its IUPAC name is 2-[4-chloro-5-fluoro-2-oxo-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-5-fluoro-2-oxo-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 130301966
• Molecular Formula: C23H19ClF4N6O3
• Molecular Weight: 538.89 g/mol
• Exact Mass: 538.11
• IUPAC Name: 2-[4-chloro-5-fluoro-2-oxo-1'-(1H-pyrazolo[4,5-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)c3ccc4[nH]ncc4n3)CC2)c2c1ccc(F)c2Cl)NCC(F)(F)F
• InChI: InChI=1S/C23H19ClF4N6O3/c24-19-12(25)1-4-16-18(19)22(21(37)34(16)10-17(35)29-11-23(26,27)28)5-7-33(8-6-22)20(36)14-3-2-13-15(31-14)9-30-32-13/h1-4,9H,5-8,10-11H2,(H,29,35)(H,30,32)
• InChIKey: FMPDYXHSRPRJOU-UHFFFAOYSA-N
• XLogP: 2.95
• 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	538.89
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-chloro-5-fluoro-2-oxo-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 130301966) is 2-[4-chloro-5-fluoro-2-oxo-1'-(1H-pyrazolo[4,5-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-chloro-5-fluoro-2-oxo-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-[4-chloro-5-fluoro-2-oxo-1'-(1H-pyrazolo[4,5-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)c3ccc4[nH]ncc4n3)CC2)c2c1ccc(F)c2Cl)NCC(F)(F)F.

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

The InChIKey is FMPDYXHSRPRJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N6O3/c24-19-12(25)1-4-16-18(19)22(21(37)34(16)10-17(35)29-11-23(26,27)28)5-7-33(8-6-22)20(36)14-3-2-13-15(31-14)9-30-32-13/h1-4,9H,5-8,10-11H2,(H,29,35)(H,30,32).

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

2-[4-chloro-5-fluoro-2-oxo-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 538.89 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-5-fluoro-2-oxo-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 130301966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).