(4-diethoxyphosphoryloxyphenyl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate

C46H49F4N4O6P — CID 161005566

IUPAC(4-diethoxyphosphoryloxyphenyl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-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)C5)ccc(F)c32)cc1
InChIInChI=1S/C46H49F4N4O6P/c1-8-31-13-12-14-32(9-2)40(31)54-41(38-27-52(45(6,7)43(38)51-54)26-33-17-18-34(25-29(33)5)46(48,49)50)36-21-22-39(47)42-37(36)23-24-53(42)44(55)57-28-30-15-19-35(20-16-30)60-61(56,58-10-3)59-11-4/h12-25H,8-11,26-28H2,1-7H3
InChIKeySXPBDTNRCFDBOZ-UHFFFAOYSA-N
MW860.89 g/mol
LogP12.08
Rot. Bonds14

About (4-diethoxyphosphoryloxyphenyl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate

(4-diethoxyphosphoryloxyphenyl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate (PubChem CID 161005566) has the molecular formula C46H49F4N4O6P and a molecular weight of 860.89 g/mol. Its IUPAC name is (4-diethoxyphosphoryloxyphenyl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate.

Molecular Properties

Compound Name(4-diethoxyphosphoryloxyphenyl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
PubChem CID161005566
Molecular FormulaC46H49F4N4O6P
Molecular Weight860.89 g/mol
Exact Mass860.33
IUPAC Name(4-diethoxyphosphoryloxyphenyl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-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)C5)ccc(F)c32)cc1
InChIInChI=1S/C46H49F4N4O6P/c1-8-31-13-12-14-32(9-2)40(31)54-41(38-27-52(45(6,7)43(38)51-54)26-33-17-18-34(25-29(33)5)46(48,49)50)36-21-22-39(47)42-37(36)23-24-53(42)44(55)57-28-30-15-19-35(20-16-30)60-61(56,58-10-3)59-11-4/h12-25H,8-11,26-28H2,1-7H3
InChIKeySXPBDTNRCFDBOZ-UHFFFAOYSA-N
XLogP12.08
TPSA97.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.89
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4-diethoxyphosphoryloxyphenyl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-diethoxyphosphoryloxyphenyl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?
The IUPAC name of (4-diethoxyphosphoryloxyphenyl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate (CID 161005566) is (4-diethoxyphosphoryloxyphenyl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate.
What is the SMILES notation for (4-diethoxyphosphoryloxyphenyl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?
The canonical SMILES for (4-diethoxyphosphoryloxyphenyl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-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)C5)ccc(F)c32)cc1.
What is the InChIKey of (4-diethoxyphosphoryloxyphenyl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?
The InChIKey is SXPBDTNRCFDBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49F4N4O6P/c1-8-31-13-12-14-32(9-2)40(31)54-41(38-27-52(45(6,7)43(38)51-54)26-33-17-18-34(25-29(33)5)46(48,49)50)36-21-22-39(47)42-37(36)23-24-53(42)44(55)57-28-30-15-19-35(20-16-30)60-61(56,58-10-3)59-11-4/h12-25H,8-11,26-28H2,1-7H3.
What are the key properties of (4-diethoxyphosphoryloxyphenyl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?
(4-diethoxyphosphoryloxyphenyl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate has a molecular weight of 860.89 g/mol, XLogP of 12.08, 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-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate is sourced from PubChem (CID 161005566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).