[4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]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

C56H49F8N4O6P — CID 139533067

About [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]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-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]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 139533067) has the molecular formula C56H49F8N4O6P and a molecular weight of 1056.99 g/mol. Its IUPAC name is [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]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-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]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: 139533067
• Molecular Formula: C56H49F8N4O6P
• Molecular Weight: 1056.99 g/mol
• Exact Mass: 1056.33
• IUPAC Name: [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]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)(OCc3ccccc3)OCc3ccccc3)c(F)c1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C56H49F8N4O6P/c1-5-38-18-13-19-39(6-2)49(38)68-50(44-31-66(54(3,4)52(44)65-68)30-40-21-22-41(55(59,60)61)29-45(40)56(62,63)64)42-23-24-46(57)51-43(42)26-27-67(51)53(69)71-32-37-20-25-48(47(58)28-37)74-75(70,72-33-35-14-9-7-10-15-35)73-34-36-16-11-8-12-17-36/h7-29H,5-6,30-34H2,1-4H3
• InChIKey: DMDUOWRFGVKRIN-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 97.05 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1056.99
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]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-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]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 139533067) is [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]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-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]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-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]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)(OCc3ccccc3)OCc3ccccc3)c(F)c1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.

What is the InChIKey of [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]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 DMDUOWRFGVKRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49F8N4O6P/c1-5-38-18-13-19-39(6-2)49(38)68-50(44-31-66(54(3,4)52(44)65-68)30-40-21-22-41(55(59,60)61)29-45(40)56(62,63)64)42-23-24-46(57)51-43(42)26-27-67(51)53(69)71-32-37-20-25-48(47(58)28-37)74-75(70,72-33-35-14-9-7-10-15-35)73-34-36-16-11-8-12-17-36/h7-29H,5-6,30-34H2,1-4H3.

What are the key properties of [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]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-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]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 1056.99 g/mol, XLogP of 15.29, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]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 139533067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).