(4-phosphonooxyphenyl)methyl 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 139533186

About (4-phosphonooxyphenyl)methyl 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

(4-phosphonooxyphenyl)methyl 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 139533186) has the molecular formula C42H38F7N4O6P and a molecular weight of 858.75 g/mol. Its IUPAC name is (4-phosphonooxyphenyl)methyl 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: (4-phosphonooxyphenyl)methyl 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: 139533186
• Molecular Formula: C42H38F7N4O6P
• Molecular Weight: 858.75 g/mol
• Exact Mass: 858.24
• IUPAC Name: (4-phosphonooxyphenyl)methyl 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)OCc1ccc(OP(=O)(O)O)cc1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C42H38F7N4O6P/c1-5-25-8-7-9-26(6-2)35(25)53-36(32-22-51(40(3,4)38(32)50-53)21-27-12-13-28(41(44,45)46)20-33(27)42(47,48)49)30-16-17-34(43)37-31(30)18-19-52(37)39(54)58-23-24-10-14-29(15-11-24)59-60(55,56)57/h7-20H,5-6,21-23H2,1-4H3,(H2,55,56,57)
• InChIKey: APQWWTLVGLAPJA-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 (4-phosphonooxyphenyl)methyl 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 (4-phosphonooxyphenyl)methyl 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 139533186) is (4-phosphonooxyphenyl)methyl 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 (4-phosphonooxyphenyl)methyl 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 (4-phosphonooxyphenyl)methyl 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)OCc1ccc(OP(=O)(O)O)cc1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.

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

What are the key properties of (4-phosphonooxyphenyl)methyl 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?

(4-phosphonooxyphenyl)methyl 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 (4-phosphonooxyphenyl)methyl 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 139533186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).