5-[4-chloro-5-fluoro-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]-1-methylindazole-3-carboxylic acid

C26H22ClF4N5O5 — CID 130302082

About 5-[4-chloro-5-fluoro-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]-1-methylindazole-3-carboxylic acid

5-[4-chloro-5-fluoro-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]-1-methylindazole-3-carboxylic acid (PubChem CID 130302082) has the molecular formula C26H22ClF4N5O5 and a molecular weight of 595.94 g/mol. Its IUPAC name is 5-[4-chloro-5-fluoro-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]-1-methylindazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-chloro-5-fluoro-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]-1-methylindazole-3-carboxylic acid
• PubChem CID: 130302082
• Molecular Formula: C26H22ClF4N5O5
• Molecular Weight: 595.94 g/mol
• Exact Mass: 595.12
• IUPAC Name: 5-[4-chloro-5-fluoro-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]-1-methylindazole-3-carboxylic acid
• SMILES: Cn1nc(C(=O)O)c2cc(C(=O)N3CCC4(CC3)C(=O)N(CC(=O)NCC(F)(F)F)c3ccc(F)c(Cl)c34)ccc21
• InChI: InChI=1S/C26H22ClF4N5O5/c1-34-16-4-2-13(10-14(16)21(33-34)23(39)40)22(38)35-8-6-25(7-9-35)19-17(5-3-15(28)20(19)27)36(24(25)41)11-18(37)32-12-26(29,30)31/h2-5,10H,6-9,11-12H2,1H3,(H,32,37)(H,39,40)
• InChIKey: PIQDOELTDLJHQI-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 124.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.94
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-5-fluoro-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]-1-methylindazole-3-carboxylic acid?

The IUPAC name of 5-[4-chloro-5-fluoro-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]-1-methylindazole-3-carboxylic acid (CID 130302082) is 5-[4-chloro-5-fluoro-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]-1-methylindazole-3-carboxylic acid.

What is the SMILES notation for 5-[4-chloro-5-fluoro-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]-1-methylindazole-3-carboxylic acid?

The canonical SMILES for 5-[4-chloro-5-fluoro-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]-1-methylindazole-3-carboxylic acid is Cn1nc(C(=O)O)c2cc(C(=O)N3CCC4(CC3)C(=O)N(CC(=O)NCC(F)(F)F)c3ccc(F)c(Cl)c34)ccc21.

What is the InChIKey of 5-[4-chloro-5-fluoro-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]-1-methylindazole-3-carboxylic acid?

The InChIKey is PIQDOELTDLJHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF4N5O5/c1-34-16-4-2-13(10-14(16)21(33-34)23(39)40)22(38)35-8-6-25(7-9-35)19-17(5-3-15(28)20(19)27)36(24(25)41)11-18(37)32-12-26(29,30)31/h2-5,10H,6-9,11-12H2,1H3,(H,32,37)(H,39,40).

What are the key properties of 5-[4-chloro-5-fluoro-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]-1-methylindazole-3-carboxylic acid?

5-[4-chloro-5-fluoro-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]-1-methylindazole-3-carboxylic acid has a molecular weight of 595.94 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-5-fluoro-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]-1-methylindazole-3-carboxylic acid is sourced from PubChem (CID 130302082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).