N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-2'-ethanimidoyl-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-3-(trifluoromethoxy)benzamide

C27H26F4N4O4 — CID 167075128

About N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-2'-ethanimidoyl-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-3-(trifluoromethoxy)benzamide

N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-2'-ethanimidoyl-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-3-(trifluoromethoxy)benzamide (PubChem CID 167075128) has the molecular formula C27H26F4N4O4 and a molecular weight of 546.52 g/mol. Its IUPAC name is N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-2'-ethanimidoyl-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-2'-ethanimidoyl-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-3-(trifluoromethoxy)benzamide
• PubChem CID: 167075128
• Molecular Formula: C27H26F4N4O4
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.19
• IUPAC Name: N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-2'-ethanimidoyl-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-3-(trifluoromethoxy)benzamide
• SMILES: [H]/N=C(\C)[C@@H]1C[C@@]2(CN1C(=O)[C@H](CC1CC1)NC(=O)c1cccc(OC(F)(F)F)c1)C(=O)Nc1ccc(F)cc12
• InChI: InChI=1S/C27H26F4N4O4/c1-14(32)22-12-26(19-11-17(28)7-8-20(19)34-25(26)38)13-35(22)24(37)21(9-15-5-6-15)33-23(36)16-3-2-4-18(10-16)39-27(29,30)31/h2-4,7-8,10-11,15,21-22,32H,5-6,9,12-13H2,1H3,(H,33,36)(H,34,38)/b32-14+/t21-,22-,26-/m0/s1
• InChIKey: OSOMQOWNKODVDX-VUZJFYJASA-N
• XLogP: 4.15
• TPSA: 111.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-2'-ethanimidoyl-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-3-(trifluoromethoxy)benzamide?

The IUPAC name of N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-2'-ethanimidoyl-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-3-(trifluoromethoxy)benzamide (CID 167075128) is N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-2'-ethanimidoyl-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-3-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-2'-ethanimidoyl-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-3-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-2'-ethanimidoyl-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-3-(trifluoromethoxy)benzamide is [H]/N=C(\C)[C@@H]1C[C@@]2(CN1C(=O)[C@H](CC1CC1)NC(=O)c1cccc(OC(F)(F)F)c1)C(=O)Nc1ccc(F)cc12.

What is the InChIKey of N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-2'-ethanimidoyl-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-3-(trifluoromethoxy)benzamide?

The InChIKey is OSOMQOWNKODVDX-VUZJFYJASA-N. The full InChI is InChI=1S/C27H26F4N4O4/c1-14(32)22-12-26(19-11-17(28)7-8-20(19)34-25(26)38)13-35(22)24(37)21(9-15-5-6-15)33-23(36)16-3-2-4-18(10-16)39-27(29,30)31/h2-4,7-8,10-11,15,21-22,32H,5-6,9,12-13H2,1H3,(H,33,36)(H,34,38)/b32-14+/t21-,22-,26-/m0/s1.

What are the key properties of N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-2'-ethanimidoyl-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-3-(trifluoromethoxy)benzamide?

N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-2'-ethanimidoyl-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-3-(trifluoromethoxy)benzamide has a molecular weight of 546.52 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-2'-ethanimidoyl-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 167075128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).