4-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide

C34H41FN6O4S — CID 68577478

About 4-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide

4-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide (PubChem CID 68577478) has the molecular formula C34H41FN6O4S and a molecular weight of 648.81 g/mol. Its IUPAC name is 4-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
• PubChem CID: 68577478
• Molecular Formula: C34H41FN6O4S
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.29
• IUPAC Name: 4-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1ccc(C(=O)N2CCC(CCN3CC4CN(C(=O)c5c(C)ncnc5C)CC4C3)(c3cccc(F)c3)CC2)cc1
• InChI: InChI=1S/C34H41FN6O4S/c1-23-31(24(2)38-22-37-23)33(43)41-20-26-18-39(19-27(26)21-41)14-11-34(28-5-4-6-29(35)17-28)12-15-40(16-13-34)32(42)25-7-9-30(10-8-25)46(44,45)36-3/h4-10,17,22,26-27,36H,11-16,18-21H2,1-3H3
• InChIKey: GLAAGIPZANWXBG-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide?

The IUPAC name of 4-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide (CID 68577478) is 4-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide.

What is the SMILES notation for 4-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide?

The canonical SMILES for 4-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(C(=O)N2CCC(CCN3CC4CN(C(=O)c5c(C)ncnc5C)CC4C3)(c3cccc(F)c3)CC2)cc1.

What is the InChIKey of 4-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide?

The InChIKey is GLAAGIPZANWXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN6O4S/c1-23-31(24(2)38-22-37-23)33(43)41-20-26-18-39(19-27(26)21-41)14-11-34(28-5-4-6-29(35)17-28)12-15-40(16-13-34)32(42)25-7-9-30(10-8-25)46(44,45)36-3/h4-10,17,22,26-27,36H,11-16,18-21H2,1-3H3.

What are the key properties of 4-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide?

4-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide has a molecular weight of 648.81 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 68577478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).