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

C26H31N5O6S — CID 118394088

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

5-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide (PubChem CID 118394088) has the molecular formula C26H31N5O6S and a molecular weight of 541.63 g/mol. Its IUPAC name is 5-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 5-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide
• PubChem CID: 118394088
• Molecular Formula: C26H31N5O6S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.20
• IUPAC Name: 5-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide
• SMILES: NS(=O)(=O)c1ccc(C(=O)N2C[C@@H]3CN(C(=O)c4cnc(OC5CCOCC5)c(C5CC5)c4)C[C@H]3C2)cn1
• InChI: InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m1/s1
• InChIKey: YLIKCNACGAJJCL-WOJBJXKFSA-N
• XLogP: 1.40
• TPSA: 145.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide (CID 118394088) is 5-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide.

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

The canonical SMILES for 5-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide is NS(=O)(=O)c1ccc(C(=O)N2C[C@@H]3CN(C(=O)c4cnc(OC5CCOCC5)c(C5CC5)c4)C[C@H]3C2)cn1.

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

The InChIKey is YLIKCNACGAJJCL-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m1/s1.

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

5-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide has a molecular weight of 541.63 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide is sourced from PubChem (CID 118394088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).