(4-aminosulfanyl-2-fluorophenyl)-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone

C28H33FN4O4S — CID 144930322

About (4-aminosulfanyl-2-fluorophenyl)-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone

(4-aminosulfanyl-2-fluorophenyl)-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone (PubChem CID 144930322) has the molecular formula C28H33FN4O4S and a molecular weight of 540.66 g/mol. Its IUPAC name is (4-aminosulfanyl-2-fluorophenyl)-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone.

Molecular Properties

• Compound Name: (4-aminosulfanyl-2-fluorophenyl)-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
• PubChem CID: 144930322
• Molecular Formula: C28H33FN4O4S
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.22
• IUPAC Name: (4-aminosulfanyl-2-fluorophenyl)-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
• SMILES: NSc1ccc(C(=O)N2CC3CN(C(=O)c4cc(OCC5CCOCC5)nc(C5CC5)c4)CC3C2)c(F)c1
• InChI: InChI=1S/C28H33FN4O4S/c29-24-11-22(38-30)3-4-23(24)28(35)33-14-20-12-32(13-21(20)15-33)27(34)19-9-25(18-1-2-18)31-26(10-19)37-16-17-5-7-36-8-6-17/h3-4,9-11,17-18,20-21H,1-2,5-8,12-16,30H2
• InChIKey: LJXJLLCUNPVHKC-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 97.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-aminosulfanyl-2-fluorophenyl)-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?

The IUPAC name of (4-aminosulfanyl-2-fluorophenyl)-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone (CID 144930322) is (4-aminosulfanyl-2-fluorophenyl)-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone.

What is the SMILES notation for (4-aminosulfanyl-2-fluorophenyl)-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?

The canonical SMILES for (4-aminosulfanyl-2-fluorophenyl)-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone is NSc1ccc(C(=O)N2CC3CN(C(=O)c4cc(OCC5CCOCC5)nc(C5CC5)c4)CC3C2)c(F)c1.

What is the InChIKey of (4-aminosulfanyl-2-fluorophenyl)-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?

The InChIKey is LJXJLLCUNPVHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4S/c29-24-11-22(38-30)3-4-23(24)28(35)33-14-20-12-32(13-21(20)15-33)27(34)19-9-25(18-1-2-18)31-26(10-19)37-16-17-5-7-36-8-6-17/h3-4,9-11,17-18,20-21H,1-2,5-8,12-16,30H2.

What are the key properties of (4-aminosulfanyl-2-fluorophenyl)-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?

(4-aminosulfanyl-2-fluorophenyl)-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone has a molecular weight of 540.66 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminosulfanyl-2-fluorophenyl)-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone is sourced from PubChem (CID 144930322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).