[4-phosphonooxy-3-(trifluoromethyl)phenyl]methyl N-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]carbamoyl]carbamate

C42H37F11N5O7P — CID 139533241

About [4-phosphonooxy-3-(trifluoromethyl)phenyl]methyl N-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]carbamoyl]carbamate

[4-phosphonooxy-3-(trifluoromethyl)phenyl]methyl N-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]carbamoyl]carbamate (PubChem CID 139533241) has the molecular formula C42H37F11N5O7P and a molecular weight of 963.74 g/mol. Its IUPAC name is [4-phosphonooxy-3-(trifluoromethyl)phenyl]methyl N-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]carbamoyl]carbamate.

Molecular Properties

• Compound Name: [4-phosphonooxy-3-(trifluoromethyl)phenyl]methyl N-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]carbamoyl]carbamate
• PubChem CID: 139533241
• Molecular Formula: C42H37F11N5O7P
• Molecular Weight: 963.74 g/mol
• Exact Mass: 963.23
• IUPAC Name: [4-phosphonooxy-3-(trifluoromethyl)phenyl]methyl N-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]carbamoyl]carbamate
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(=O)NC(=O)OCc3ccc(OP(=O)(O)O)c(C(F)(F)F)c3)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C42H37F11N5O7P/c1-5-22-8-7-9-23(6-2)34(22)58-35(27-19-57(39(3,4)36(27)56-58)18-24-11-12-25(40(45,46)47)15-28(24)41(48,49)50)26-16-31(44)32(17-30(26)43)54-37(59)55-38(60)64-20-21-10-13-33(65-66(61,62)63)29(14-21)42(51,52)53/h7-17H,5-6,18-20H2,1-4H3,(H2,61,62,63)(H2,54,55,59,60)
• InChIKey: CJJZLEWFSNGHFN-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 155.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.74
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	4
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-phosphonooxy-3-(trifluoromethyl)phenyl]methyl N-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]carbamoyl]carbamate?

The IUPAC name of [4-phosphonooxy-3-(trifluoromethyl)phenyl]methyl N-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]carbamoyl]carbamate (CID 139533241) is [4-phosphonooxy-3-(trifluoromethyl)phenyl]methyl N-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]carbamoyl]carbamate.

What is the SMILES notation for [4-phosphonooxy-3-(trifluoromethyl)phenyl]methyl N-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]carbamoyl]carbamate?

The canonical SMILES for [4-phosphonooxy-3-(trifluoromethyl)phenyl]methyl N-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]carbamoyl]carbamate is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(=O)NC(=O)OCc3ccc(OP(=O)(O)O)c(C(F)(F)F)c3)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.

What is the InChIKey of [4-phosphonooxy-3-(trifluoromethyl)phenyl]methyl N-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]carbamoyl]carbamate?

The InChIKey is CJJZLEWFSNGHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37F11N5O7P/c1-5-22-8-7-9-23(6-2)34(22)58-35(27-19-57(39(3,4)36(27)56-58)18-24-11-12-25(40(45,46)47)15-28(24)41(48,49)50)26-16-31(44)32(17-30(26)43)54-37(59)55-38(60)64-20-21-10-13-33(65-66(61,62)63)29(14-21)42(51,52)53/h7-17H,5-6,18-20H2,1-4H3,(H2,61,62,63)(H2,54,55,59,60).

What are the key properties of [4-phosphonooxy-3-(trifluoromethyl)phenyl]methyl N-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]carbamoyl]carbamate?

[4-phosphonooxy-3-(trifluoromethyl)phenyl]methyl N-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]carbamoyl]carbamate has a molecular weight of 963.74 g/mol, XLogP of 11.18, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-phosphonooxy-3-(trifluoromethyl)phenyl]methyl N-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]carbamoyl]carbamate is sourced from PubChem (CID 139533241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).