(3aS,6aR)-3-[2-[(3S,3aS,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C36H28F2N6O3 — CID 99658889

About (3aS,6aR)-3-[2-[(3S,3aS,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aR)-3-[2-[(3S,3aS,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 99658889) has the molecular formula C36H28F2N6O3 and a molecular weight of 630.66 g/mol. Its IUPAC name is (3aS,6aR)-3-[2-[(3S,3aS,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aR)-3-[2-[(3S,3aS,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 99658889
• Molecular Formula: C36H28F2N6O3
• Molecular Weight: 630.66 g/mol
• Exact Mass: 630.22
• IUPAC Name: (3aS,6aR)-3-[2-[(3S,3aS,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@H]3[C@H]2c2ccc(F)cc2)C(=O)N1c1cccc2ccccc12
• InChI: InChI=1S/C36H28F2N6O3/c37-25-15-11-21(12-16-25)19-24-7-3-9-28-31(24)40-44(33(28)23-13-17-26(38)18-14-23)30(45)20-42-34-32(39-41-42)35(46)43(36(34)47)29-10-4-6-22-5-1-2-8-27(22)29/h1-2,4-6,8,10-19,28,32-34H,3,7,9,20H2/b24-19+/t28-,32-,33-,34+/m1/s1
• InChIKey: BAJISUPIRASQRW-MTIDZOLYSA-N
• XLogP: 6.23
• TPSA: 98.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.66
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[2-[(3S,3aS,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aR)-3-[2-[(3S,3aS,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 99658889) is (3aS,6aR)-3-[2-[(3S,3aS,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aS,6aR)-3-[2-[(3S,3aS,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aS,6aR)-3-[2-[(3S,3aS,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@H]3[C@H]2c2ccc(F)cc2)C(=O)N1c1cccc2ccccc12.

What is the InChIKey of (3aS,6aR)-3-[2-[(3S,3aS,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is BAJISUPIRASQRW-MTIDZOLYSA-N. The full InChI is InChI=1S/C36H28F2N6O3/c37-25-15-11-21(12-16-25)19-24-7-3-9-28-31(24)40-44(33(28)23-13-17-26(38)18-14-23)30(45)20-42-34-32(39-41-42)35(46)43(36(34)47)29-10-4-6-22-5-1-2-8-27(22)29/h1-2,4-6,8,10-19,28,32-34H,3,7,9,20H2/b24-19+/t28-,32-,33-,34+/m1/s1.

What are the key properties of (3aS,6aR)-3-[2-[(3S,3aS,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aS,6aR)-3-[2-[(3S,3aS,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 630.66 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-3-[2-[(3S,3aS,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 99658889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).