2-bromo-4-(5-chlorothiophen-2-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4R)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4S)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-fluorobenzene-1,2-diol;6-fluoro-1,3-benzodioxol-5-amine;5-fluoro-1,3-benzodioxole;5-fluoro-6-nitro-1,3-benzodioxole

C121H97BrCl4F8N20O28S4 — CID 157359584

About 2-bromo-4-(5-chlorothiophen-2-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4R)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4S)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-fluorobenzene-1,2-diol;6-fluoro-1,3-benzodioxol-5-amine;5-fluoro-1,3-benzodioxole;5-fluoro-6-nitro-1,3-benzodioxole

2-bromo-4-(5-chlorothiophen-2-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4R)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4S)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-fluorobenzene-1,2-diol;6-fluoro-1,3-benzodioxol-5-amine;5-fluoro-1,3-benzodioxole;5-fluoro-6-nitro-1,3-benzodioxole (PubChem CID 157359584) has the molecular formula C121H97BrCl4F8N20O28S4 and a molecular weight of 2781.19 g/mol. Its IUPAC name is 2-bromo-4-(5-chlorothiophen-2-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4R)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4S)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-fluorobenzene-1,2-diol;6-fluoro-1,3-benzodioxol-5-amine;5-fluoro-1,3-benzodioxole;5-fluoro-6-nitro-1,3-benzodioxole.

Molecular Properties

• Compound Name: 2-bromo-4-(5-chlorothiophen-2-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4R)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4S)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-fluorobenzene-1,2-diol;6-fluoro-1,3-benzodioxol-5-amine;5-fluoro-1,3-benzodioxole;5-fluoro-6-nitro-1,3-benzodioxole
• PubChem CID: 157359584
• Molecular Formula: C121H97BrCl4F8N20O28S4
• Molecular Weight: 2781.19 g/mol
• Exact Mass: 2776.35
• IUPAC Name: 2-bromo-4-(5-chlorothiophen-2-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4R)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4S)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-fluorobenzene-1,2-diol;6-fluoro-1,3-benzodioxol-5-amine;5-fluoro-1,3-benzodioxole;5-fluoro-6-nitro-1,3-benzodioxole
• SMILES: CC(C)n1c(Br)nc2c1C(c1ccc(Cl)s1)N(c1cc3c(cc1F)OCO3)C2=O.COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)s2)N(c2cc4c(cc2F)OCO4)C3=O)c(OC)n1.COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)s2)N(c2cc4c(cc2F)OCO4)C3=O)c(OC)n1.COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)s2)N(c2cc4c(cc2F)OCO4)C3=O)c(OC)n1.Fc1ccc2c(c1)OCO2.Nc1cc2c(cc1F)OCO2.O=[N+]([O-])c1cc2c(cc1F)OCO2.Oc1ccc(F)cc1O
• InChI: InChI=1S/3C25H21ClFN5O5S.C19H14BrClFN3O3S.C7H4FNO4.C7H6FNO2.C7H5FO2.C6H5FO2/c3*1-11(2)31-21-19(29-22(31)12-9-28-25(35-4)30-23(12)34-3)24(33)32(20(21)17-5-6-18(26)38-17)14-8-16-15(7-13(14)27)36-10-37-16;1-8(2)24-17-15(23-19(24)20)18(26)25(16(17)13-3-4-14(21)29-13)10-6-12-11(5-9(10)22)27-7-28-12;8-4-1-6-7(13-3-12-6)2-5(4)9(10)11;8-4-1-6-7(2-5(4)9)11-3-10-6;8-5-1-2-6-7(3-5)10-4-9-6;7-4-1-2-5(8)6(9)3-4/h3*5-9,11,20H,10H2,1-4H3;3-6,8,16H,7H2,1-2H3;1-2H,3H2;1-2H,3,9H2;1-3H,4H2;1-3,8-9H/t2*20-;;;;;;/m10....../s1
• InChIKey: BIMBAQYMUGHQPC-KLUKVQTPSA-N
• XLogP: 26.76
• TPSA: 524.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 47
• Rotatable Bonds: 22
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2781.19
LogP ≤ 5	26.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(5-chlorothiophen-2-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4R)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4S)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-fluorobenzene-1,2-diol;6-fluoro-1,3-benzodioxol-5-amine;5-fluoro-1,3-benzodioxole;5-fluoro-6-nitro-1,3-benzodioxole?

The IUPAC name of 2-bromo-4-(5-chlorothiophen-2-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4R)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4S)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-fluorobenzene-1,2-diol;6-fluoro-1,3-benzodioxol-5-amine;5-fluoro-1,3-benzodioxole;5-fluoro-6-nitro-1,3-benzodioxole (CID 157359584) is 2-bromo-4-(5-chlorothiophen-2-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4R)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4S)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-fluorobenzene-1,2-diol;6-fluoro-1,3-benzodioxol-5-amine;5-fluoro-1,3-benzodioxole;5-fluoro-6-nitro-1,3-benzodioxole.

What is the SMILES notation for 2-bromo-4-(5-chlorothiophen-2-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4R)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4S)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-fluorobenzene-1,2-diol;6-fluoro-1,3-benzodioxol-5-amine;5-fluoro-1,3-benzodioxole;5-fluoro-6-nitro-1,3-benzodioxole?

The canonical SMILES for 2-bromo-4-(5-chlorothiophen-2-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4R)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4S)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-fluorobenzene-1,2-diol;6-fluoro-1,3-benzodioxol-5-amine;5-fluoro-1,3-benzodioxole;5-fluoro-6-nitro-1,3-benzodioxole is CC(C)n1c(Br)nc2c1C(c1ccc(Cl)s1)N(c1cc3c(cc1F)OCO3)C2=O.COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)s2)N(c2cc4c(cc2F)OCO4)C3=O)c(OC)n1.COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)s2)N(c2cc4c(cc2F)OCO4)C3=O)c(OC)n1.COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)s2)N(c2cc4c(cc2F)OCO4)C3=O)c(OC)n1.Fc1ccc2c(c1)OCO2.Nc1cc2c(cc1F)OCO2.O=[N+]([O-])c1cc2c(cc1F)OCO2.Oc1ccc(F)cc1O.

What is the InChIKey of 2-bromo-4-(5-chlorothiophen-2-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4R)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4S)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-fluorobenzene-1,2-diol;6-fluoro-1,3-benzodioxol-5-amine;5-fluoro-1,3-benzodioxole;5-fluoro-6-nitro-1,3-benzodioxole?

The InChIKey is BIMBAQYMUGHQPC-KLUKVQTPSA-N. The full InChI is InChI=1S/3C25H21ClFN5O5S.C19H14BrClFN3O3S.C7H4FNO4.C7H6FNO2.C7H5FO2.C6H5FO2/c3*1-11(2)31-21-19(29-22(31)12-9-28-25(35-4)30-23(12)34-3)24(33)32(20(21)17-5-6-18(26)38-17)14-8-16-15(7-13(14)27)36-10-37-16;1-8(2)24-17-15(23-19(24)20)18(26)25(16(17)13-3-4-14(21)29-13)10-6-12-11(5-9(10)22)27-7-28-12;8-4-1-6-7(13-3-12-6)2-5(4)9(10)11;8-4-1-6-7(2-5(4)9)11-3-10-6;8-5-1-2-6-7(3-5)10-4-9-6;7-4-1-2-5(8)6(9)3-4/h3*5-9,11,20H,10H2,1-4H3;3-6,8,16H,7H2,1-2H3;1-2H,3H2;1-2H,3,9H2;1-3H,4H2;1-3,8-9H/t2*20-;;;;;;/m10....../s1.

What are the key properties of 2-bromo-4-(5-chlorothiophen-2-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4R)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4S)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-fluorobenzene-1,2-diol;6-fluoro-1,3-benzodioxol-5-amine;5-fluoro-1,3-benzodioxole;5-fluoro-6-nitro-1,3-benzodioxole?

2-bromo-4-(5-chlorothiophen-2-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4R)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4S)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-fluorobenzene-1,2-diol;6-fluoro-1,3-benzodioxol-5-amine;5-fluoro-1,3-benzodioxole;5-fluoro-6-nitro-1,3-benzodioxole has a molecular weight of 2781.19 g/mol, XLogP of 26.76, 22 rotatable bonds, 3 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-(5-chlorothiophen-2-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4R)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;(4S)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one;4-fluorobenzene-1,2-diol;6-fluoro-1,3-benzodioxol-5-amine;5-fluoro-1,3-benzodioxole;5-fluoro-6-nitro-1,3-benzodioxole is sourced from PubChem (CID 157359584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).