[2-[4-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate

C47H48F7N4O5P — CID 139533132

About [2-[4-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate

[2-[4-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate (PubChem CID 139533132) has the molecular formula C47H48F7N4O5P and a molecular weight of 912.88 g/mol. Its IUPAC name is [2-[4-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[4-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate
• PubChem CID: 139533132
• Molecular Formula: C47H48F7N4O5P
• Molecular Weight: 912.88 g/mol
• Exact Mass: 912.33
• IUPAC Name: [2-[4-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)CC(C)(C)c1c(C)cc(C)cc1OP(=O)(O)O)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C47H48F7N4O5P/c1-9-28-12-11-13-29(10-2)40(28)58-41(34-25-56(45(7,8)43(34)55-58)24-30-14-15-31(46(49,50)51)22-35(30)47(52,53)54)32-16-17-36(48)42-33(32)18-19-57(42)38(59)23-44(5,6)39-27(4)20-26(3)21-37(39)63-64(60,61)62/h11-22H,9-10,23-25H2,1-8H3,(H2,60,61,62)
• InChIKey: OGIFDWMYBFQZBA-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 109.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.88
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate?

The IUPAC name of [2-[4-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate (CID 139533132) is [2-[4-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate.

What is the SMILES notation for [2-[4-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate?

The canonical SMILES for [2-[4-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)CC(C)(C)c1c(C)cc(C)cc1OP(=O)(O)O)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.

What is the InChIKey of [2-[4-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate?

The InChIKey is OGIFDWMYBFQZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48F7N4O5P/c1-9-28-12-11-13-29(10-2)40(28)58-41(34-25-56(45(7,8)43(34)55-58)24-30-14-15-31(46(49,50)51)22-35(30)47(52,53)54)32-16-17-36(48)42-33(32)18-19-57(42)38(59)23-44(5,6)39-27(4)20-26(3)21-37(39)63-64(60,61)62/h11-22H,9-10,23-25H2,1-8H3,(H2,60,61,62).

What are the key properties of [2-[4-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate?

[2-[4-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate has a molecular weight of 912.88 g/mol, XLogP of 12.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dihydrogen phosphate is sourced from PubChem (CID 139533132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).