(7Z)-7-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-7-[(1-hydroxypyridin-1-ium-4-yl)methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one

C82H64F10N13O19S4+ — CID 159677366

About (7Z)-7-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-7-[(1-hydroxypyridin-1-ium-4-yl)methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one

(7Z)-7-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-7-[(1-hydroxypyridin-1-ium-4-yl)methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 159677366) has the molecular formula C82H64F10N13O19S4+ and a molecular weight of 1853.73 g/mol. Its IUPAC name is (7Z)-7-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-7-[(1-hydroxypyridin-1-ium-4-yl)methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: (7Z)-7-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-7-[(1-hydroxypyridin-1-ium-4-yl)methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 159677366
• Molecular Formula: C82H64F10N13O19S4+
• Molecular Weight: 1853.73 g/mol
• Exact Mass: 1852.32
• IUPAC Name: (7Z)-7-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-7-[(1-hydroxypyridin-1-ium-4-yl)methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: Cc1ccc(-c2nc(S(C)(=O)=O)nc3c2C(=O)N(C)/C3=C\c2cc[n+](O)cc2)o1.Cc1ccc(-c2nc(S(C)(=O)=O)nc3c2C(=O)N(C)/C3=C\c2ccc(F)cc2OC(F)(F)F)o1.Cc1ccc(-c2nc(S(C)(=O)=O)nc3c2C(=O)N(C)/C3=C\c2ccccc2C(F)(F)F)o1.Cc1ccc(-c2nc(S(C)(=O)=O)nc3c2C(=O)N(C)/C3=C\c2ccccc2OC(F)(F)F)o1
• InChI: InChI=1S/C21H15F4N3O5S.C21H16F3N3O5S.C21H16F3N3O4S.C19H17N4O5S/c1-10-4-7-14(32-10)18-16-17(26-20(27-18)34(3,30)31)13(28(2)19(16)29)8-11-5-6-12(22)9-15(11)33-21(23,24)25;1-11-8-9-15(31-11)18-16-17(25-20(26-18)33(3,29)30)13(27(2)19(16)28)10-12-6-4-5-7-14(12)32-21(22,23)24;1-11-8-9-15(31-11)18-16-17(25-20(26-18)32(3,29)30)14(27(2)19(16)28)10-12-6-4-5-7-13(12)21(22,23)24;1-11-4-5-14(28-11)17-15-16(20-19(21-17)29(3,26)27)13(22(2)18(15)24)10-12-6-8-23(25)9-7-12/h4-9H,1-3H3;4-10H,1-3H3;4-10H,1-3H3;4-10,25H,1-3H3/q;;;+1/b13-8-;13-10-;14-10-
• InChIKey: QQIPBZAIQWVVIA-SJWCDKONSA-N
• XLogP: 13.61
• TPSA: 416.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1853.73
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7Z)-7-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-7-[(1-hydroxypyridin-1-ium-4-yl)methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one?

The IUPAC name of (7Z)-7-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-7-[(1-hydroxypyridin-1-ium-4-yl)methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one (CID 159677366) is (7Z)-7-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-7-[(1-hydroxypyridin-1-ium-4-yl)methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one.

What is the SMILES notation for (7Z)-7-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-7-[(1-hydroxypyridin-1-ium-4-yl)methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one?

The canonical SMILES for (7Z)-7-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-7-[(1-hydroxypyridin-1-ium-4-yl)methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one is Cc1ccc(-c2nc(S(C)(=O)=O)nc3c2C(=O)N(C)/C3=C\c2cc[n+](O)cc2)o1.Cc1ccc(-c2nc(S(C)(=O)=O)nc3c2C(=O)N(C)/C3=C\c2ccc(F)cc2OC(F)(F)F)o1.Cc1ccc(-c2nc(S(C)(=O)=O)nc3c2C(=O)N(C)/C3=C\c2ccccc2C(F)(F)F)o1.Cc1ccc(-c2nc(S(C)(=O)=O)nc3c2C(=O)N(C)/C3=C\c2ccccc2OC(F)(F)F)o1.

What is the InChIKey of (7Z)-7-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-7-[(1-hydroxypyridin-1-ium-4-yl)methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one?

The InChIKey is QQIPBZAIQWVVIA-SJWCDKONSA-N. The full InChI is InChI=1S/C21H15F4N3O5S.C21H16F3N3O5S.C21H16F3N3O4S.C19H17N4O5S/c1-10-4-7-14(32-10)18-16-17(26-20(27-18)34(3,30)31)13(28(2)19(16)29)8-11-5-6-12(22)9-15(11)33-21(23,24)25;1-11-8-9-15(31-11)18-16-17(25-20(26-18)33(3,29)30)13(27(2)19(16)28)10-12-6-4-5-7-14(12)32-21(22,23)24;1-11-8-9-15(31-11)18-16-17(25-20(26-18)32(3,29)30)14(27(2)19(16)28)10-12-6-4-5-7-13(12)21(22,23)24;1-11-4-5-14(28-11)17-15-16(20-19(21-17)29(3,26)27)13(22(2)18(15)24)10-12-6-8-23(25)9-7-12/h4-9H,1-3H3;4-10H,1-3H3;4-10H,1-3H3;4-10,25H,1-3H3/q;;;+1/b13-8-;13-10-;14-10-;.

What are the key properties of (7Z)-7-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-7-[(1-hydroxypyridin-1-ium-4-yl)methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one?

(7Z)-7-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-7-[(1-hydroxypyridin-1-ium-4-yl)methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 1853.73 g/mol, XLogP of 13.61, 14 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z)-7-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-7-[(1-hydroxypyridin-1-ium-4-yl)methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one;(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 159677366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).