2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide

C20H14F3N5O3 — CID 168892729

About 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide

2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 168892729) has the molecular formula C20H14F3N5O3 and a molecular weight of 429.36 g/mol. Its IUPAC name is 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
• PubChem CID: 168892729
• Molecular Formula: C20H14F3N5O3
• Molecular Weight: 429.36 g/mol
• Exact Mass: 429.10
• IUPAC Name: 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
• SMILES: N#C[C@@H]1C[C@@]2(CN1C(=O)C(=O)Nc1cncc(C(F)(F)F)c1)C(=O)Nc1ccccc12
• InChI: InChI=1S/C20H14F3N5O3/c21-20(22,23)11-5-12(9-25-8-11)26-16(29)17(30)28-10-19(6-13(28)7-24)14-3-1-2-4-15(14)27-18(19)31/h1-5,8-9,13H,6,10H2,(H,26,29)(H,27,31)/t13-,19-/m0/s1
• InChIKey: DVXRWGCECSPBRY-DJJJIMSYSA-N
• XLogP: 2.05
• TPSA: 115.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.36
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide?

The IUPAC name of 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide (CID 168892729) is 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide.

What is the SMILES notation for 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide?

The canonical SMILES for 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide is N#C[C@@H]1C[C@@]2(CN1C(=O)C(=O)Nc1cncc(C(F)(F)F)c1)C(=O)Nc1ccccc12.

What is the InChIKey of 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide?

The InChIKey is DVXRWGCECSPBRY-DJJJIMSYSA-N. The full InChI is InChI=1S/C20H14F3N5O3/c21-20(22,23)11-5-12(9-25-8-11)26-16(29)17(30)28-10-19(6-13(28)7-24)14-3-1-2-4-15(14)27-18(19)31/h1-5,8-9,13H,6,10H2,(H,26,29)(H,27,31)/t13-,19-/m0/s1.

What are the key properties of 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide?

2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 429.36 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 168892729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).