[3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidin-1-yl]-(3,3-difluorocyclobutyl)methanone

C29H35F2N5O2 — CID 46225526

About [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidin-1-yl]-(3,3-difluorocyclobutyl)methanone

[3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidin-1-yl]-(3,3-difluorocyclobutyl)methanone (PubChem CID 46225526) has the molecular formula C29H35F2N5O2 and a molecular weight of 523.63 g/mol. Its IUPAC name is [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidin-1-yl]-(3,3-difluorocyclobutyl)methanone.

Molecular Properties

• Compound Name: [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidin-1-yl]-(3,3-difluorocyclobutyl)methanone
• PubChem CID: 46225526
• Molecular Formula: C29H35F2N5O2
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.28
• IUPAC Name: [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidin-1-yl]-(3,3-difluorocyclobutyl)methanone
• SMILES: Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CC(F)(F)C4)C3)C[C@H]2C1
• InChI: InChI=1S/C29H35F2N5O2/c1-19-25(20(2)33-18-32-19)27(38)35-14-22-12-34(13-23(22)15-35)9-8-28(24-6-4-3-5-7-24)16-36(17-28)26(37)21-10-29(30,31)11-21/h3-7,18,21-23H,8-17H2,1-2H3/t22-,23+
• InChIKey: QEUFDDTZYXVZLP-ZRZAMGCNSA-N
• XLogP: 3.31
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidin-1-yl]-(3,3-difluorocyclobutyl)methanone?

The IUPAC name of [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidin-1-yl]-(3,3-difluorocyclobutyl)methanone (CID 46225526) is [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidin-1-yl]-(3,3-difluorocyclobutyl)methanone.

What is the SMILES notation for [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidin-1-yl]-(3,3-difluorocyclobutyl)methanone?

The canonical SMILES for [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidin-1-yl]-(3,3-difluorocyclobutyl)methanone is Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CC(F)(F)C4)C3)C[C@H]2C1.

What is the InChIKey of [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidin-1-yl]-(3,3-difluorocyclobutyl)methanone?

The InChIKey is QEUFDDTZYXVZLP-ZRZAMGCNSA-N. The full InChI is InChI=1S/C29H35F2N5O2/c1-19-25(20(2)33-18-32-19)27(38)35-14-22-12-34(13-23(22)15-35)9-8-28(24-6-4-3-5-7-24)16-36(17-28)26(37)21-10-29(30,31)11-21/h3-7,18,21-23H,8-17H2,1-2H3/t22-,23+.

What are the key properties of [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidin-1-yl]-(3,3-difluorocyclobutyl)methanone?

[3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidin-1-yl]-(3,3-difluorocyclobutyl)methanone has a molecular weight of 523.63 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidin-1-yl]-(3,3-difluorocyclobutyl)methanone is sourced from PubChem (CID 46225526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).