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]pyrazol-1-yl]-N,N-dimethylacetamide

C29H28F4N6O6S — CID 118958140

IUPAC2-[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]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESC[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)NC2(CS(=O)(=O)c3cc(-c4cnn(CC(=O)N(C)C)c4)ccc32)C1=O)C(F)(F)F
InChIInChI=1S/C29H28F4N6O6S/c1-17(29(31,32)33)38(12-18-4-7-21(30)8-5-18)25(41)15-39-26(42)28(35-27(39)43)16-46(44,45)23-10-19(6-9-22(23)28)20-11-34-37(13-20)14-24(40)36(2)3/h4-11,13,17H,12,14-16H2,1-3H3,(H,35,43)/t17-,28?/m0/s1
InChIKeyARFRDFVJHMFNGK-FQSKIORSSA-N
MW664.64 g/mol
LogP2.29
Rot. Bonds8

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]pyrazol-1-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]pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 118958140) 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]pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[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]pyrazol-1-yl]-N,N-dimethylacetamide
PubChem CID118958140
Molecular FormulaC29H28F4N6O6S
Molecular Weight664.64 g/mol
Exact Mass664.17
IUPAC Name2-[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]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESC[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)NC2(CS(=O)(=O)c3cc(-c4cnn(CC(=O)N(C)C)c4)ccc32)C1=O)C(F)(F)F
InChIInChI=1S/C29H28F4N6O6S/c1-17(29(31,32)33)38(12-18-4-7-21(30)8-5-18)25(41)15-39-26(42)28(35-27(39)43)16-46(44,45)23-10-19(6-9-22(23)28)20-11-34-37(13-20)14-24(40)36(2)3/h4-11,13,17H,12,14-16H2,1-3H3,(H,35,43)/t17-,28?/m0/s1
InChIKeyARFRDFVJHMFNGK-FQSKIORSSA-N
XLogP2.29
TPSA141.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.64
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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]pyrazol-1-yl]-N,N-dimethylacetamide with MolForge

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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]pyrazol-1-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]pyrazol-1-yl]-N,N-dimethylacetamide (CID 118958140) 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]pyrazol-1-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]pyrazol-1-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]pyrazol-1-yl]-N,N-dimethylacetamide is C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)NC2(CS(=O)(=O)c3cc(-c4cnn(CC(=O)N(C)C)c4)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]pyrazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is ARFRDFVJHMFNGK-FQSKIORSSA-N. The full InChI is InChI=1S/C29H28F4N6O6S/c1-17(29(31,32)33)38(12-18-4-7-21(30)8-5-18)25(41)15-39-26(42)28(35-27(39)43)16-46(44,45)23-10-19(6-9-22(23)28)20-11-34-37(13-20)14-24(40)36(2)3/h4-11,13,17H,12,14-16H2,1-3H3,(H,35,43)/t17-,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]pyrazol-1-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]pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 664.64 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 118958140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).