4-chloro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one

C27H25ClF3N5O3 — CID 130301873

About 4-chloro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one

4-chloro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130301873) has the molecular formula C27H25ClF3N5O3 and a molecular weight of 559.98 g/mol. Its IUPAC name is 4-chloro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 4-chloro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one
• PubChem CID: 130301873
• Molecular Formula: C27H25ClF3N5O3
• Molecular Weight: 559.98 g/mol
• Exact Mass: 559.16
• IUPAC Name: 4-chloro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one
• SMILES: O=C(c1ccc2[nH]ncc2c1)N1CCC2(CC1)C(=O)N(CC(=O)N1CCC[C@H]1C(F)(F)F)c1cccc(Cl)c12
• InChI: InChI=1S/C27H25ClF3N5O3/c28-18-3-1-4-20-23(18)26(25(39)36(20)15-22(37)35-10-2-5-21(35)27(29,30)31)8-11-34(12-9-26)24(38)16-6-7-19-17(13-16)14-32-33-19/h1,3-4,6-7,13-14,21H,2,5,8-12,15H2,(H,32,33)/t21-/m0/s1
• InChIKey: WCQGGLQLXYDPJH-NRFANRHFSA-N
• XLogP: 4.29
• TPSA: 89.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.98
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one?

The IUPAC name of 4-chloro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one (CID 130301873) is 4-chloro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one.

What is the SMILES notation for 4-chloro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one?

The canonical SMILES for 4-chloro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one is O=C(c1ccc2[nH]ncc2c1)N1CCC2(CC1)C(=O)N(CC(=O)N1CCC[C@H]1C(F)(F)F)c1cccc(Cl)c12.

What is the InChIKey of 4-chloro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one?

The InChIKey is WCQGGLQLXYDPJH-NRFANRHFSA-N. The full InChI is InChI=1S/C27H25ClF3N5O3/c28-18-3-1-4-20-23(18)26(25(39)36(20)15-22(37)35-10-2-5-21(35)27(29,30)31)8-11-34(12-9-26)24(38)16-6-7-19-17(13-16)14-32-33-19/h1,3-4,6-7,13-14,21H,2,5,8-12,15H2,(H,32,33)/t21-/m0/s1.

What are the key properties of 4-chloro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one?

4-chloro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 559.98 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130301873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).