2-[4-bromo-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C24H20BrF4N5O3 — CID 130323550

About 2-[4-bromo-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[4-bromo-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 130323550) has the molecular formula C24H20BrF4N5O3 and a molecular weight of 582.35 g/mol. Its IUPAC name is 2-[4-bromo-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 130323550
• Molecular Formula: C24H20BrF4N5O3
• Molecular Weight: 582.35 g/mol
• Exact Mass: 581.07
• IUPAC Name: 2-[4-bromo-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: O=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c1ccc(F)c2Br)NCC(F)(F)F
• InChI: InChI=1S/C24H20BrF4N5O3/c25-20-15(26)2-4-17-19(20)23(22(37)34(17)11-18(35)30-12-24(27,28)29)5-7-33(8-6-23)21(36)13-1-3-16-14(9-13)10-31-32-16/h1-4,9-10H,5-8,11-12H2,(H,30,35)(H,31,32)
• InChIKey: BXEOZSKVHDHKCA-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 98.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.35
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-bromo-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 130323550) is 2-[4-bromo-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c1ccc(F)c2Br)NCC(F)(F)F.

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

The InChIKey is BXEOZSKVHDHKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF4N5O3/c25-20-15(26)2-4-17-19(20)23(22(37)34(17)11-18(35)30-12-24(27,28)29)5-7-33(8-6-23)21(36)13-1-3-16-14(9-13)10-31-32-16/h1-4,9-10H,5-8,11-12H2,(H,30,35)(H,31,32).

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

2-[4-bromo-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 582.35 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 130323550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).