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

C42H41F4N4O6P — CID 153157284

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

[2-(phosphonooxymethyl)phenyl] 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate (PubChem CID 153157284) has the molecular formula C42H41F4N4O6P and a molecular weight of 804.78 g/mol. Its IUPAC name is [2-(phosphonooxymethyl)phenyl] 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate.

Molecular Properties

• Compound Name: [2-(phosphonooxymethyl)phenyl] 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
• PubChem CID: 153157284
• Molecular Formula: C42H41F4N4O6P
• Molecular Weight: 804.78 g/mol
• Exact Mass: 804.27
• IUPAC Name: [2-(phosphonooxymethyl)phenyl] 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-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)C2(C)C
• InChI: InChI=1S/C42H41F4N4O6P/c1-6-26-12-10-13-27(7-2)36(26)50-37(33-23-48(41(4,5)39(33)47-50)22-28-15-16-30(21-25(28)3)42(44,45)46)31-17-18-34(43)38-32(31)19-20-49(38)40(51)56-35-14-9-8-11-29(35)24-55-57(52,53)54/h8-21H,6-7,22-24H2,1-5H3,(H2,52,53,54)
• InChIKey: WBQSKQKLOAMVPL-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 119.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.78
LogP ≤ 5	9.99
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-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?

The IUPAC name of [2-(phosphonooxymethyl)phenyl] 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate (CID 153157284) is [2-(phosphonooxymethyl)phenyl] 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate.

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

The canonical SMILES for [2-(phosphonooxymethyl)phenyl] 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-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)C2(C)C.

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

The InChIKey is WBQSKQKLOAMVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F4N4O6P/c1-6-26-12-10-13-27(7-2)36(26)50-37(33-23-48(41(4,5)39(33)47-50)22-28-15-16-30(21-25(28)3)42(44,45)46)31-17-18-34(43)38-32(31)19-20-49(38)40(51)56-35-14-9-8-11-29(35)24-55-57(52,53)54/h8-21H,6-7,22-24H2,1-5H3,(H2,52,53,54).

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

[2-(phosphonooxymethyl)phenyl] 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate has a molecular weight of 804.78 g/mol, XLogP of 9.99, 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-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate is sourced from PubChem (CID 153157284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).