5-[[(4S)-6-(4-ethoxy-3-fluorophenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-N,N-dimethylimidazole-1-sulfonamide

C28H27F4N5O5S — CID 90380049

IUPAC5-[[(4S)-6-(4-ethoxy-3-fluorophenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-N,N-dimethylimidazole-1-sulfonamide
SMILESCCOc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](Cc2cncn2S(=O)(=O)N(C)C)CNC3=O)cc1F
InChIInChI=1S/C28H27F4N5O5S/c1-4-41-25-9-8-18(11-23(25)29)26-22(17-6-5-7-21(10-17)42-28(30,31)32)13-24-27(38)34-15-20(37(24)26)12-19-14-33-16-36(19)43(39,40)35(2)3/h5-11,13-14,16,20H,4,12,15H2,1-3H3,(H,34,38)/t20-/m0/s1
InChIKeyAFHUEBRDHZEQOZ-FQEVSTJZSA-N
MW621.61 g/mol
LogP4.64
Rot. Bonds9

About 5-[[(4S)-6-(4-ethoxy-3-fluorophenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-N,N-dimethylimidazole-1-sulfonamide

5-[[(4S)-6-(4-ethoxy-3-fluorophenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-N,N-dimethylimidazole-1-sulfonamide (PubChem CID 90380049) has the molecular formula C28H27F4N5O5S and a molecular weight of 621.61 g/mol. Its IUPAC name is 5-[[(4S)-6-(4-ethoxy-3-fluorophenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-N,N-dimethylimidazole-1-sulfonamide.

Molecular Properties

Compound Name5-[[(4S)-6-(4-ethoxy-3-fluorophenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-N,N-dimethylimidazole-1-sulfonamide
PubChem CID90380049
Molecular FormulaC28H27F4N5O5S
Molecular Weight621.61 g/mol
Exact Mass621.17
IUPAC Name5-[[(4S)-6-(4-ethoxy-3-fluorophenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-N,N-dimethylimidazole-1-sulfonamide
SMILESCCOc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](Cc2cncn2S(=O)(=O)N(C)C)CNC3=O)cc1F
InChIInChI=1S/C28H27F4N5O5S/c1-4-41-25-9-8-18(11-23(25)29)26-22(17-6-5-7-21(10-17)42-28(30,31)32)13-24-27(38)34-15-20(37(24)26)12-19-14-33-16-36(19)43(39,40)35(2)3/h5-11,13-14,16,20H,4,12,15H2,1-3H3,(H,34,38)/t20-/m0/s1
InChIKeyAFHUEBRDHZEQOZ-FQEVSTJZSA-N
XLogP4.64
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.61
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[[(4S)-6-(4-ethoxy-3-fluorophenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-N,N-dimethylimidazole-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(4S)-6-(4-ethoxy-3-fluorophenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-N,N-dimethylimidazole-1-sulfonamide?
The IUPAC name of 5-[[(4S)-6-(4-ethoxy-3-fluorophenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-N,N-dimethylimidazole-1-sulfonamide (CID 90380049) is 5-[[(4S)-6-(4-ethoxy-3-fluorophenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-N,N-dimethylimidazole-1-sulfonamide.
What is the SMILES notation for 5-[[(4S)-6-(4-ethoxy-3-fluorophenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-N,N-dimethylimidazole-1-sulfonamide?
The canonical SMILES for 5-[[(4S)-6-(4-ethoxy-3-fluorophenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-N,N-dimethylimidazole-1-sulfonamide is CCOc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](Cc2cncn2S(=O)(=O)N(C)C)CNC3=O)cc1F.
What is the InChIKey of 5-[[(4S)-6-(4-ethoxy-3-fluorophenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-N,N-dimethylimidazole-1-sulfonamide?
The InChIKey is AFHUEBRDHZEQOZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27F4N5O5S/c1-4-41-25-9-8-18(11-23(25)29)26-22(17-6-5-7-21(10-17)42-28(30,31)32)13-24-27(38)34-15-20(37(24)26)12-19-14-33-16-36(19)43(39,40)35(2)3/h5-11,13-14,16,20H,4,12,15H2,1-3H3,(H,34,38)/t20-/m0/s1.
What are the key properties of 5-[[(4S)-6-(4-ethoxy-3-fluorophenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-N,N-dimethylimidazole-1-sulfonamide?
5-[[(4S)-6-(4-ethoxy-3-fluorophenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-N,N-dimethylimidazole-1-sulfonamide has a molecular weight of 621.61 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S)-6-(4-ethoxy-3-fluorophenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-N,N-dimethylimidazole-1-sulfonamide is sourced from PubChem (CID 90380049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).