bis(phenylmethoxy)phosphoryloxymethyl 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

C50H46F7N4O6P — CID 139533221

About bis(phenylmethoxy)phosphoryloxymethyl 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

bis(phenylmethoxy)phosphoryloxymethyl 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 139533221) has the molecular formula C50H46F7N4O6P and a molecular weight of 962.90 g/mol. Its IUPAC name is bis(phenylmethoxy)phosphoryloxymethyl 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: bis(phenylmethoxy)phosphoryloxymethyl 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: 139533221
• Molecular Formula: C50H46F7N4O6P
• Molecular Weight: 962.90 g/mol
• Exact Mass: 962.30
• IUPAC Name: bis(phenylmethoxy)phosphoryloxymethyl 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)OCOP(=O)(OCc1ccccc1)OCc1ccccc1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C50H46F7N4O6P/c1-5-34-18-13-19-35(6-2)43(34)61-44(40-28-59(48(3,4)46(40)58-61)27-36-20-21-37(49(52,53)54)26-41(36)50(55,56)57)38-22-23-42(51)45-39(38)24-25-60(45)47(62)64-31-67-68(63,65-29-32-14-9-7-10-15-32)66-30-33-16-11-8-12-17-33/h7-26H,5-6,27-31H2,1-4H3
• InChIKey: YPMZSLTXPXRLEZ-UHFFFAOYSA-N
• XLogP: 13.55
• TPSA: 97.05 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.90
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(phenylmethoxy)phosphoryloxymethyl 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 bis(phenylmethoxy)phosphoryloxymethyl 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 139533221) is bis(phenylmethoxy)phosphoryloxymethyl 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 bis(phenylmethoxy)phosphoryloxymethyl 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 bis(phenylmethoxy)phosphoryloxymethyl 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)OCOP(=O)(OCc1ccccc1)OCc1ccccc1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.

What is the InChIKey of bis(phenylmethoxy)phosphoryloxymethyl 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 YPMZSLTXPXRLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46F7N4O6P/c1-5-34-18-13-19-35(6-2)43(34)61-44(40-28-59(48(3,4)46(40)58-61)27-36-20-21-37(49(52,53)54)26-41(36)50(55,56)57)38-22-23-42(51)45-39(38)24-25-60(45)47(62)64-31-67-68(63,65-29-32-14-9-7-10-15-32)66-30-33-16-11-8-12-17-33/h7-26H,5-6,27-31H2,1-4H3.

What are the key properties of bis(phenylmethoxy)phosphoryloxymethyl 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?

bis(phenylmethoxy)phosphoryloxymethyl 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 962.90 g/mol, XLogP of 13.55, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(phenylmethoxy)phosphoryloxymethyl 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 139533221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).