(3aR,6aS)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C32H23F5N6O3 — CID 40737720

About (3aR,6aS)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aS)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 40737720) has the molecular formula C32H23F5N6O3 and a molecular weight of 634.57 g/mol. Its IUPAC name is (3aR,6aS)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 40737720
• Molecular Formula: C32H23F5N6O3
• Molecular Weight: 634.57 g/mol
• Exact Mass: 634.18
• IUPAC Name: (3aR,6aS)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1[C@H]2N=NN(CC(=O)N3N=C4/C(=C/c5ccccc5)CCC[C@@H]4[C@H]3c3ccccc3)[C@H]2C(=O)N1c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C32H23F5N6O3/c33-21-22(34)24(36)29(25(37)23(21)35)42-31(45)27-30(32(42)46)41(40-38-27)15-20(44)43-28(17-10-5-2-6-11-17)19-13-7-12-18(26(19)39-43)14-16-8-3-1-4-9-16/h1-6,8-11,14,19,27-28,30H,7,12-13,15H2/b18-14+/t19-,27-,28+,30+/m0/s1
• InChIKey: DAWZJVTYWREIHY-CKZNDERMSA-N
• XLogP: 5.50
• TPSA: 98.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.57
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3aR,6aS)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 40737720) is (3aR,6aS)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aS)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@H]2N=NN(CC(=O)N3N=C4/C(=C/c5ccccc5)CCC[C@@H]4[C@H]3c3ccccc3)[C@H]2C(=O)N1c1c(F)c(F)c(F)c(F)c1F.

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

The InChIKey is DAWZJVTYWREIHY-CKZNDERMSA-N. The full InChI is InChI=1S/C32H23F5N6O3/c33-21-22(34)24(36)29(25(37)23(21)35)42-31(45)27-30(32(42)46)41(40-38-27)15-20(44)43-28(17-10-5-2-6-11-17)19-13-7-12-18(26(19)39-43)14-16-8-3-1-4-9-16/h1-6,8-11,14,19,27-28,30H,7,12-13,15H2/b18-14+/t19-,27-,28+,30+/m0/s1.

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

(3aR,6aS)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 634.57 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 40737720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).