(4,6-dimethylpyrimidin-5-yl)-[5-[2-[1-(3-fluorophenyl)sulfonyl-3-phenylazetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone

C30H32FN5O3S — CID 68575841

About (4,6-dimethylpyrimidin-5-yl)-[5-[2-[1-(3-fluorophenyl)sulfonyl-3-phenylazetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone

(4,6-dimethylpyrimidin-5-yl)-[5-[2-[1-(3-fluorophenyl)sulfonyl-3-phenylazetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone (PubChem CID 68575841) has the molecular formula C30H32FN5O3S and a molecular weight of 561.68 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[5-[2-[1-(3-fluorophenyl)sulfonyl-3-phenylazetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone.

Molecular Properties

• Compound Name: (4,6-dimethylpyrimidin-5-yl)-[5-[2-[1-(3-fluorophenyl)sulfonyl-3-phenylazetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
• PubChem CID: 68575841
• Molecular Formula: C30H32FN5O3S
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.22
• IUPAC Name: (4,6-dimethylpyrimidin-5-yl)-[5-[2-[1-(3-fluorophenyl)sulfonyl-3-phenylazetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
• SMILES: Cc1ncnc(C)c1C(=O)N1CC2=CN(CCC3(c4ccccc4)CN(S(=O)(=O)c4cccc(F)c4)C3)CC2C1
• InChI: InChI=1S/C30H32FN5O3S/c1-21-28(22(2)33-20-32-21)29(37)35-16-23-14-34(15-24(23)17-35)12-11-30(25-7-4-3-5-8-25)18-36(19-30)40(38,39)27-10-6-9-26(31)13-27/h3-10,13-14,20,24H,11-12,15-19H2,1-2H3
• InChIKey: KRUWXSPSNSKTHJ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 86.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[5-[2-[1-(3-fluorophenyl)sulfonyl-3-phenylazetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?

The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[5-[2-[1-(3-fluorophenyl)sulfonyl-3-phenylazetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone (CID 68575841) is (4,6-dimethylpyrimidin-5-yl)-[5-[2-[1-(3-fluorophenyl)sulfonyl-3-phenylazetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone.

What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[5-[2-[1-(3-fluorophenyl)sulfonyl-3-phenylazetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?

The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[5-[2-[1-(3-fluorophenyl)sulfonyl-3-phenylazetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone is Cc1ncnc(C)c1C(=O)N1CC2=CN(CCC3(c4ccccc4)CN(S(=O)(=O)c4cccc(F)c4)C3)CC2C1.

What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[5-[2-[1-(3-fluorophenyl)sulfonyl-3-phenylazetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?

The InChIKey is KRUWXSPSNSKTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O3S/c1-21-28(22(2)33-20-32-21)29(37)35-16-23-14-34(15-24(23)17-35)12-11-30(25-7-4-3-5-8-25)18-36(19-30)40(38,39)27-10-6-9-26(31)13-27/h3-10,13-14,20,24H,11-12,15-19H2,1-2H3.

What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[5-[2-[1-(3-fluorophenyl)sulfonyl-3-phenylazetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?

(4,6-dimethylpyrimidin-5-yl)-[5-[2-[1-(3-fluorophenyl)sulfonyl-3-phenylazetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone has a molecular weight of 561.68 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4,6-dimethylpyrimidin-5-yl)-[5-[2-[1-(3-fluorophenyl)sulfonyl-3-phenylazetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone is sourced from PubChem (CID 68575841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).