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

C74H68F11IN14O12S2 — CID 160590478

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

(4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;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-iodo-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 160590478) has the molecular formula C74H68F11IN14O12S2 and a molecular weight of 1745.46 g/mol. Its IUPAC name is (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;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-iodo-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 Name: (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;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-iodo-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: 160590478
• Molecular Formula: C74H68F11IN14O12S2
• Molecular Weight: 1745.46 g/mol
• Exact Mass: 1744.35
• IUPAC Name: (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;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-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-N,N-dimethylimidazole-1-sulfonamide
• SMILES: CCOc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](Cc2cnc[nH]2)CNC3=O)cc1F.CCOc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](Cc2cncn2S(=O)(=O)N(C)C)CNC3=O)cc1F.CN(C)S(=O)(=O)n1cncc1C[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(I)n21
• InChI: InChI=1S/C28H27F4N5O5S.C26H22F4N4O3.C20H19F3IN5O4S/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;1-2-36-23-7-6-16(9-21(23)27)24-20(15-4-3-5-19(8-15)37-26(28,29)30)11-22-25(35)32-13-18(34(22)24)10-17-12-31-14-33-17;1-27(2)34(31,32)28-11-25-9-13(28)7-14-10-26-19(30)17-8-16(18(24)29(14)17)12-4-3-5-15(6-12)33-20(21,22)23/h5-11,13-14,16,20H,4,12,15H2,1-3H3,(H,34,38);3-9,11-12,14,18H,2,10,13H2,1H3,(H,31,33)(H,32,35);3-6,8-9,11,14H,7,10H2,1-2H3,(H,26,30)/t20-;18-;14-/m000/s1
• InChIKey: RCYFDCFRDABZLK-SRTWVBLXSA-N
• XLogP: 13.18
• TPSA: 287.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1745.46
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;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-iodo-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 (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;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-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-N,N-dimethylimidazole-1-sulfonamide (CID 160590478) is (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;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-iodo-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 (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;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-iodo-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 (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;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-iodo-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](Cc2cnc[nH]2)CNC3=O)cc1F.CCOc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](Cc2cncn2S(=O)(=O)N(C)C)CNC3=O)cc1F.CN(C)S(=O)(=O)n1cncc1C[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(I)n21.

What is the InChIKey of (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;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-iodo-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 RCYFDCFRDABZLK-SRTWVBLXSA-N. The full InChI is InChI=1S/C28H27F4N5O5S.C26H22F4N4O3.C20H19F3IN5O4S/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;1-2-36-23-7-6-16(9-21(23)27)24-20(15-4-3-5-19(8-15)37-26(28,29)30)11-22-25(35)32-13-18(34(22)24)10-17-12-31-14-33-17;1-27(2)34(31,32)28-11-25-9-13(28)7-14-10-26-19(30)17-8-16(18(24)29(14)17)12-4-3-5-15(6-12)33-20(21,22)23/h5-11,13-14,16,20H,4,12,15H2,1-3H3,(H,34,38);3-9,11-12,14,18H,2,10,13H2,1H3,(H,31,33)(H,32,35);3-6,8-9,11,14H,7,10H2,1-2H3,(H,26,30)/t20-;18-;14-/m000/s1.

What are the key properties of (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;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-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-N,N-dimethylimidazole-1-sulfonamide?

(4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;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-iodo-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 1745.46 g/mol, XLogP of 13.18, 22 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;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-iodo-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 160590478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).