N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(3,3-difluorocyclobutyl)acetamide

C28H34F3N5O2 — CID 46888584

About N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(3,3-difluorocyclobutyl)acetamide

N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(3,3-difluorocyclobutyl)acetamide (PubChem CID 46888584) has the molecular formula C28H34F3N5O2 and a molecular weight of 529.61 g/mol. Its IUPAC name is N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(3,3-difluorocyclobutyl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(3,3-difluorocyclobutyl)acetamide
• PubChem CID: 46888584
• Molecular Formula: C28H34F3N5O2
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.27
• IUPAC Name: N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(3,3-difluorocyclobutyl)acetamide
• SMILES: Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)CC3CC(F)(F)C3)c3cccc(F)c3)C[C@H]2C1
• InChI: InChI=1S/C28H34F3N5O2/c1-17-26(18(2)33-16-32-17)27(38)36-14-21-12-35(13-22(21)15-36)7-6-24(20-4-3-5-23(29)9-20)34-25(37)8-19-10-28(30,31)11-19/h3-5,9,16,19,21-22,24H,6-8,10-15H2,1-2H3,(H,34,37)/t21-,22+,24-/m0/s1
• InChIKey: JDAMZZFWGUKIOM-ZDXQCDESSA-N
• XLogP: 3.92
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(3,3-difluorocyclobutyl)acetamide?

The IUPAC name of N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(3,3-difluorocyclobutyl)acetamide (CID 46888584) is N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(3,3-difluorocyclobutyl)acetamide.

What is the SMILES notation for N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(3,3-difluorocyclobutyl)acetamide?

The canonical SMILES for N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(3,3-difluorocyclobutyl)acetamide is Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)CC3CC(F)(F)C3)c3cccc(F)c3)C[C@H]2C1.

What is the InChIKey of N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(3,3-difluorocyclobutyl)acetamide?

The InChIKey is JDAMZZFWGUKIOM-ZDXQCDESSA-N. The full InChI is InChI=1S/C28H34F3N5O2/c1-17-26(18(2)33-16-32-17)27(38)36-14-21-12-35(13-22(21)15-36)7-6-24(20-4-3-5-23(29)9-20)34-25(37)8-19-10-28(30,31)11-19/h3-5,9,16,19,21-22,24H,6-8,10-15H2,1-2H3,(H,34,37)/t21-,22+,24-/m0/s1.

What are the key properties of N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(3,3-difluorocyclobutyl)acetamide?

N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(3,3-difluorocyclobutyl)acetamide has a molecular weight of 529.61 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(3,3-difluorocyclobutyl)acetamide is sourced from PubChem (CID 46888584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).