2-[4-[1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-6-yl]-1H-pyrazol-5-yl]-N,N-dimethylacetamide

C29H28F4N6O6S — CID 134327295

About 2-[4-[1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-6-yl]-1H-pyrazol-5-yl]-N,N-dimethylacetamide

2-[4-[1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-6-yl]-1H-pyrazol-5-yl]-N,N-dimethylacetamide (PubChem CID 134327295) has the molecular formula C29H28F4N6O6S and a molecular weight of 664.64 g/mol. Its IUPAC name is 2-[4-[1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-6-yl]-1H-pyrazol-5-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-6-yl]-1H-pyrazol-5-yl]-N,N-dimethylacetamide
• PubChem CID: 134327295
• Molecular Formula: C29H28F4N6O6S
• Molecular Weight: 664.64 g/mol
• Exact Mass: 664.17
• IUPAC Name: 2-[4-[1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-6-yl]-1H-pyrazol-5-yl]-N,N-dimethylacetamide
• SMILES: C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)NC2(CS(=O)(=O)c3cc(-c4cn[nH]c4CC(=O)N(C)C)ccc32)C1=O)C(F)(F)F
• InChI: InChI=1S/C29H28F4N6O6S/c1-16(29(31,32)33)38(13-17-4-7-19(30)8-5-17)25(41)14-39-26(42)28(35-27(39)43)15-46(44,45)23-10-18(6-9-21(23)28)20-12-34-36-22(20)11-24(40)37(2)3/h4-10,12,16H,11,13-15H2,1-3H3,(H,34,36)(H,35,43)/t16-,28?/m0/s1
• InChIKey: PBKLVJSSNOMXIE-WCZHWJSASA-N
• XLogP: 2.36
• TPSA: 152.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.64
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-6-yl]-1H-pyrazol-5-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[4-[1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-6-yl]-1H-pyrazol-5-yl]-N,N-dimethylacetamide (CID 134327295) is 2-[4-[1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-6-yl]-1H-pyrazol-5-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[4-[1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-6-yl]-1H-pyrazol-5-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[4-[1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-6-yl]-1H-pyrazol-5-yl]-N,N-dimethylacetamide is C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)NC2(CS(=O)(=O)c3cc(-c4cn[nH]c4CC(=O)N(C)C)ccc32)C1=O)C(F)(F)F.

What is the InChIKey of 2-[4-[1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-6-yl]-1H-pyrazol-5-yl]-N,N-dimethylacetamide?

The InChIKey is PBKLVJSSNOMXIE-WCZHWJSASA-N. The full InChI is InChI=1S/C29H28F4N6O6S/c1-16(29(31,32)33)38(13-17-4-7-19(30)8-5-17)25(41)14-39-26(42)28(35-27(39)43)15-46(44,45)23-10-18(6-9-21(23)28)20-12-34-36-22(20)11-24(40)37(2)3/h4-10,12,16H,11,13-15H2,1-3H3,(H,34,36)(H,35,43)/t16-,28?/m0/s1.

What are the key properties of 2-[4-[1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-6-yl]-1H-pyrazol-5-yl]-N,N-dimethylacetamide?

2-[4-[1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-6-yl]-1H-pyrazol-5-yl]-N,N-dimethylacetamide has a molecular weight of 664.64 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-6-yl]-1H-pyrazol-5-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 134327295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).