(4-diethoxyphosphoryloxyphenyl)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

C46H46F7N4O6P — CID 139533264

IUPAC(4-diethoxyphosphoryloxyphenyl)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
SMILESCCOP(=O)(OCC)Oc1ccc(COC(=O)n2ccc3c(-c4c5c(nn4-c4c(CC)cccc4CC)C(C)(C)N(Cc4ccc(C(F)(F)F)cc4C(F)(F)F)C5)ccc(F)c32)cc1
InChIInChI=1S/C46H46F7N4O6P/c1-7-29-12-11-13-30(8-2)39(29)57-40(36-26-55(44(5,6)42(36)54-57)25-31-16-17-32(45(48,49)50)24-37(31)46(51,52)53)34-20-21-38(47)41-35(34)22-23-56(41)43(58)60-27-28-14-18-33(19-15-28)63-64(59,61-9-3)62-10-4/h11-24H,7-10,25-27H2,1-6H3
InChIKeyANNQNTYGXILRQX-UHFFFAOYSA-N
MW914.86 g/mol
LogP12.79
Rot. Bonds14

About (4-diethoxyphosphoryloxyphenyl)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-diethoxyphosphoryloxyphenyl)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 139533264) has the molecular formula C46H46F7N4O6P and a molecular weight of 914.86 g/mol. Its IUPAC name is (4-diethoxyphosphoryloxyphenyl)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-diethoxyphosphoryloxyphenyl)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 CID139533264
Molecular FormulaC46H46F7N4O6P
Molecular Weight914.86 g/mol
Exact Mass914.30
IUPAC Name(4-diethoxyphosphoryloxyphenyl)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
SMILESCCOP(=O)(OCC)Oc1ccc(COC(=O)n2ccc3c(-c4c5c(nn4-c4c(CC)cccc4CC)C(C)(C)N(Cc4ccc(C(F)(F)F)cc4C(F)(F)F)C5)ccc(F)c32)cc1
InChIInChI=1S/C46H46F7N4O6P/c1-7-29-12-11-13-30(8-2)39(29)57-40(36-26-55(44(5,6)42(36)54-57)25-31-16-17-32(45(48,49)50)24-37(31)46(51,52)53)34-20-21-38(47)41-35(34)22-23-56(41)43(58)60-27-28-14-18-33(19-15-28)63-64(59,61-9-3)62-10-4/h11-24H,7-10,25-27H2,1-6H3
InChIKeyANNQNTYGXILRQX-UHFFFAOYSA-N
XLogP12.79
TPSA97.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.86
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-diethoxyphosphoryloxyphenyl)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-diethoxyphosphoryloxyphenyl)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 139533264) is (4-diethoxyphosphoryloxyphenyl)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-diethoxyphosphoryloxyphenyl)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-diethoxyphosphoryloxyphenyl)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 CCOP(=O)(OCC)Oc1ccc(COC(=O)n2ccc3c(-c4c5c(nn4-c4c(CC)cccc4CC)C(C)(C)N(Cc4ccc(C(F)(F)F)cc4C(F)(F)F)C5)ccc(F)c32)cc1.
What is the InChIKey of (4-diethoxyphosphoryloxyphenyl)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 ANNQNTYGXILRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46F7N4O6P/c1-7-29-12-11-13-30(8-2)39(29)57-40(36-26-55(44(5,6)42(36)54-57)25-31-16-17-32(45(48,49)50)24-37(31)46(51,52)53)34-20-21-38(47)41-35(34)22-23-56(41)43(58)60-27-28-14-18-33(19-15-28)63-64(59,61-9-3)62-10-4/h11-24H,7-10,25-27H2,1-6H3.
What are the key properties of (4-diethoxyphosphoryloxyphenyl)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-diethoxyphosphoryloxyphenyl)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 914.86 g/mol, XLogP of 12.79, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-diethoxyphosphoryloxyphenyl)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 139533264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).