(3aR,6aR)-3-[2-[(3R)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C28H21F3N6O4 — CID 98421569

About (3aR,6aR)-3-[2-[(3R)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aR)-3-[2-[(3R)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98421569) has the molecular formula C28H21F3N6O4 and a molecular weight of 562.51 g/mol. Its IUPAC name is (3aR,6aR)-3-[2-[(3R)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-3-[2-[(3R)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98421569
• Molecular Formula: C28H21F3N6O4
• Molecular Weight: 562.51 g/mol
• Exact Mass: 562.16
• IUPAC Name: (3aR,6aR)-3-[2-[(3R)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccc(OC(F)F)cc4)C[C@@H]3c3ccccc3)[C@H]2C(=O)N1c1cccc(F)c1
• InChI: InChI=1S/C28H21F3N6O4/c29-18-7-4-8-19(13-18)36-26(39)24-25(27(36)40)35(34-32-24)15-23(38)37-22(17-5-2-1-3-6-17)14-21(33-37)16-9-11-20(12-10-16)41-28(30)31/h1-13,22,24-25,28H,14-15H2/t22-,24-,25-/m1/s1
• InChIKey: DQNXPMQGXQXEKY-QLBJFCOMSA-N
• XLogP: 4.10
• TPSA: 107.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.51
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-[2-[(3R)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aR)-3-[2-[(3R)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98421569) is (3aR,6aR)-3-[2-[(3R)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aR,6aR)-3-[2-[(3R)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aR,6aR)-3-[2-[(3R)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccc(OC(F)F)cc4)C[C@@H]3c3ccccc3)[C@H]2C(=O)N1c1cccc(F)c1.

What is the InChIKey of (3aR,6aR)-3-[2-[(3R)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is DQNXPMQGXQXEKY-QLBJFCOMSA-N. The full InChI is InChI=1S/C28H21F3N6O4/c29-18-7-4-8-19(13-18)36-26(39)24-25(27(36)40)35(34-32-24)15-23(38)37-22(17-5-2-1-3-6-17)14-21(33-37)16-9-11-20(12-10-16)41-28(30)31/h1-13,22,24-25,28H,14-15H2/t22-,24-,25-/m1/s1.

What are the key properties of (3aR,6aR)-3-[2-[(3R)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aR,6aR)-3-[2-[(3R)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 562.51 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-3-[2-[(3R)-5-[4-(difluoromethoxy)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98421569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).