(7Z)-7-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one

C21H15F4N3O5S — CID 146364894

IUPAC(7Z)-7-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1ccc(-c2nc(S(C)(=O)=O)nc3c2C(=O)N(C)/C3=C\c2ccc(F)cc2OC(F)(F)F)o1
InChIInChI=1S/C21H15F4N3O5S/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/h4-9H,1-3H3/b13-8-
InChIKeyFENKBXXHFZZFKB-JYRVWZFOSA-N
MW497.43 g/mol
LogP4.07
Rot. Bonds4

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-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 146364894) has the molecular formula C21H15F4N3O5S and a molecular weight of 497.43 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.

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
PubChem CID146364894
Molecular FormulaC21H15F4N3O5S
Molecular Weight497.43 g/mol
Exact Mass497.07
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
SMILESCc1ccc(-c2nc(S(C)(=O)=O)nc3c2C(=O)N(C)/C3=C\c2ccc(F)cc2OC(F)(F)F)o1
InChIInChI=1S/C21H15F4N3O5S/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/h4-9H,1-3H3/b13-8-
InChIKeyFENKBXXHFZZFKB-JYRVWZFOSA-N
XLogP4.07
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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?
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 (CID 146364894) is (7Z)-7-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[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?
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 is Cc1ccc(-c2nc(S(C)(=O)=O)nc3c2C(=O)N(C)/C3=C\c2ccc(F)cc2OC(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?
The InChIKey is FENKBXXHFZZFKB-JYRVWZFOSA-N. The full InChI is InChI=1S/C21H15F4N3O5S/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/h4-9H,1-3H3/b13-8-.
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-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 497.43 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 146364894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).