[2-(phosphonooxymethyl)phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate

C42H38F7N4O6P — CID 139533249

About [2-(phosphonooxymethyl)phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate

[2-(phosphonooxymethyl)phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate (PubChem CID 139533249) has the molecular formula C42H38F7N4O6P and a molecular weight of 858.75 g/mol. Its IUPAC name is [2-(phosphonooxymethyl)phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate.

Molecular Properties

• Compound Name: [2-(phosphonooxymethyl)phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
• PubChem CID: 139533249
• Molecular Formula: C42H38F7N4O6P
• Molecular Weight: 858.75 g/mol
• Exact Mass: 858.24
• IUPAC Name: [2-(phosphonooxymethyl)phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)Oc1ccccc1COP(=O)(O)O)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C42H38F7N4O6P/c1-5-24-11-9-12-25(6-2)35(24)53-36(31-22-51(40(3,4)38(31)50-53)21-26-14-15-28(41(44,45)46)20-32(26)42(47,48)49)29-16-17-33(43)37-30(29)18-19-52(37)39(54)59-34-13-8-7-10-27(34)23-58-60(55,56)57/h7-20H,5-6,21-23H2,1-4H3,(H2,55,56,57)
• InChIKey: NCAXEDAZDBHKRA-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 119.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.75
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(phosphonooxymethyl)phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?

The IUPAC name of [2-(phosphonooxymethyl)phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate (CID 139533249) is [2-(phosphonooxymethyl)phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate.

What is the SMILES notation for [2-(phosphonooxymethyl)phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?

The canonical SMILES for [2-(phosphonooxymethyl)phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)Oc1ccccc1COP(=O)(O)O)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.

What is the InChIKey of [2-(phosphonooxymethyl)phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?

The InChIKey is NCAXEDAZDBHKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F7N4O6P/c1-5-24-11-9-12-25(6-2)35(24)53-36(31-22-51(40(3,4)38(31)50-53)21-26-14-15-28(41(44,45)46)20-32(26)42(47,48)49)29-16-17-33(43)37-30(29)18-19-52(37)39(54)59-34-13-8-7-10-27(34)23-58-60(55,56)57/h7-20H,5-6,21-23H2,1-4H3,(H2,55,56,57).

What are the key properties of [2-(phosphonooxymethyl)phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?

[2-(phosphonooxymethyl)phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate has a molecular weight of 858.75 g/mol, XLogP of 10.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(phosphonooxymethyl)phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate is sourced from PubChem (CID 139533249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).