4-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-fluorobenzenesulfonamide

C28H33FN4O6S — CID 123554141

About 4-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-fluorobenzenesulfonamide

4-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-fluorobenzenesulfonamide (PubChem CID 123554141) has the molecular formula C28H33FN4O6S and a molecular weight of 572.66 g/mol. Its IUPAC name is 4-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-fluorobenzenesulfonamide
• PubChem CID: 123554141
• Molecular Formula: C28H33FN4O6S
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.21
• IUPAC Name: 4-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-fluorobenzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(C(=O)N2CC3CN(C(=O)c4cc(OCC5CCOCC5)nc(C5CC5)c4)CC3C2)cc1F
• InChI: InChI=1S/C28H33FN4O6S/c29-23-9-19(3-4-25(23)40(30,36)37)27(34)32-12-21-14-33(15-22(21)13-32)28(35)20-10-24(18-1-2-18)31-26(11-20)39-16-17-5-7-38-8-6-17/h3-4,9-11,17-18,21-22H,1-2,5-8,12-16H2,(H2,30,36,37)
• InChIKey: BUKSNFPTBVKTGZ-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 132.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-fluorobenzenesulfonamide?

The IUPAC name of 4-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-fluorobenzenesulfonamide (CID 123554141) is 4-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-fluorobenzenesulfonamide.

What is the SMILES notation for 4-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-fluorobenzenesulfonamide?

The canonical SMILES for 4-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-fluorobenzenesulfonamide is NS(=O)(=O)c1ccc(C(=O)N2CC3CN(C(=O)c4cc(OCC5CCOCC5)nc(C5CC5)c4)CC3C2)cc1F.

What is the InChIKey of 4-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-fluorobenzenesulfonamide?

The InChIKey is BUKSNFPTBVKTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O6S/c29-23-9-19(3-4-25(23)40(30,36)37)27(34)32-12-21-14-33(15-22(21)13-32)28(35)20-10-24(18-1-2-18)31-26(11-20)39-16-17-5-7-38-8-6-17/h3-4,9-11,17-18,21-22H,1-2,5-8,12-16H2,(H2,30,36,37).

What are the key properties of 4-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-fluorobenzenesulfonamide?

4-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-fluorobenzenesulfonamide has a molecular weight of 572.66 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 123554141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).