(3-fluoro-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

C42H37F8N4O6P — CID 139533108

About (3-fluoro-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

(3-fluoro-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 139533108) has the molecular formula C42H37F8N4O6P and a molecular weight of 876.74 g/mol. Its IUPAC name is (3-fluoro-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: (3-fluoro-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: 139533108
• Molecular Formula: C42H37F8N4O6P
• Molecular Weight: 876.74 g/mol
• Exact Mass: 876.23
• IUPAC Name: (3-fluoro-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)c(F)c1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C42H37F8N4O6P/c1-5-24-8-7-9-25(6-2)35(24)54-36(30-21-52(40(3,4)38(30)51-54)20-26-11-12-27(41(45,46)47)19-31(26)42(48,49)50)28-13-14-32(43)37-29(28)16-17-53(37)39(55)59-22-23-10-15-34(33(44)18-23)60-61(56,57)58/h7-19H,5-6,20-22H2,1-4H3,(H2,56,57,58)
• InChIKey: XGQIIRLIGIBPAM-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 119.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.74
LogP ≤ 5	10.84
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 (3-fluoro-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 (3-fluoro-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 139533108) is (3-fluoro-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 (3-fluoro-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 (3-fluoro-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)c(F)c1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.

What is the InChIKey of (3-fluoro-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 XGQIIRLIGIBPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37F8N4O6P/c1-5-24-8-7-9-25(6-2)35(24)54-36(30-21-52(40(3,4)38(30)51-54)20-26-11-12-27(41(45,46)47)19-31(26)42(48,49)50)28-13-14-32(43)37-29(28)16-17-53(37)39(55)59-22-23-10-15-34(33(44)18-23)60-61(56,57)58/h7-19H,5-6,20-22H2,1-4H3,(H2,56,57,58).

What are the key properties of (3-fluoro-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?

(3-fluoro-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 876.74 g/mol, XLogP of 10.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-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 139533108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).