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

C46H46F7N4O6P — CID 139533265

IUPAC4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-[(4-diethoxyphosphoryloxyphenyl)methyl]-7-fluoroindole-1-carboxylic acid
SMILESCCOP(=O)(OCC)Oc1ccc(Cc2cc3c(-c4c5c(nn4-c4c(CC)cccc4CC)C(C)(C)N(Cc4ccc(C(F)(F)F)cc4C(F)(F)F)C5)ccc(F)c3n2C(=O)O)cc1
InChIInChI=1S/C46H46F7N4O6P/c1-7-28-12-11-13-29(8-2)39(28)57-40(36-26-55(44(5,6)42(36)54-57)25-30-16-17-31(45(48,49)50)23-37(30)46(51,52)53)34-20-21-38(47)41-35(34)24-32(56(41)43(58)59)22-27-14-18-33(19-15-27)63-64(60,61-9-3)62-10-4/h11-21,23-24H,7-10,22,25-26H2,1-6H3,(H,58,59)
InChIKeyNWKNDECVWUFRTN-UHFFFAOYSA-N
MW914.86 g/mol
LogP12.72
Rot. Bonds14

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

4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-[(4-diethoxyphosphoryloxyphenyl)methyl]-7-fluoroindole-1-carboxylic acid (PubChem CID 139533265) has the molecular formula C46H46F7N4O6P and a molecular weight of 914.86 g/mol. Its IUPAC name is 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-[(4-diethoxyphosphoryloxyphenyl)methyl]-7-fluoroindole-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-[(4-diethoxyphosphoryloxyphenyl)methyl]-7-fluoroindole-1-carboxylic acid
PubChem CID139533265
Molecular FormulaC46H46F7N4O6P
Molecular Weight914.86 g/mol
Exact Mass914.30
IUPAC Name4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-[(4-diethoxyphosphoryloxyphenyl)methyl]-7-fluoroindole-1-carboxylic acid
SMILESCCOP(=O)(OCC)Oc1ccc(Cc2cc3c(-c4c5c(nn4-c4c(CC)cccc4CC)C(C)(C)N(Cc4ccc(C(F)(F)F)cc4C(F)(F)F)C5)ccc(F)c3n2C(=O)O)cc1
InChIInChI=1S/C46H46F7N4O6P/c1-7-28-12-11-13-29(8-2)39(28)57-40(36-26-55(44(5,6)42(36)54-57)25-30-16-17-31(45(48,49)50)23-37(30)46(51,52)53)34-20-21-38(47)41-35(34)24-32(56(41)43(58)59)22-27-14-18-33(19-15-27)63-64(60,61-9-3)62-10-4/h11-21,23-24H,7-10,22,25-26H2,1-6H3,(H,58,59)
InChIKeyNWKNDECVWUFRTN-UHFFFAOYSA-N
XLogP12.72
TPSA108.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.86
LogP ≤ 512.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

CID 139533067
CID 139533067
CID 139533072
CID 139533072
CID 139533108
CID 139533108
CID 139533123
CID 139533123
CID 139533132
CID 139533132
CID 139533186
CID 139533186
CID 139533187
CID 139533187
CID 139533195
CID 139533195
CID 139533221
CID 139533221
CID 139533249
CID 139533249
CID 139533264
CID 139533264
CID 139543464
CID 139543464

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-[(4-diethoxyphosphoryloxyphenyl)methyl]-7-fluoroindole-1-carboxylic acid?
The IUPAC name of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-[(4-diethoxyphosphoryloxyphenyl)methyl]-7-fluoroindole-1-carboxylic acid (CID 139533265) is 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-[(4-diethoxyphosphoryloxyphenyl)methyl]-7-fluoroindole-1-carboxylic acid.
What is the SMILES notation for 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-[(4-diethoxyphosphoryloxyphenyl)methyl]-7-fluoroindole-1-carboxylic acid?
The canonical SMILES for 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-[(4-diethoxyphosphoryloxyphenyl)methyl]-7-fluoroindole-1-carboxylic acid is CCOP(=O)(OCC)Oc1ccc(Cc2cc3c(-c4c5c(nn4-c4c(CC)cccc4CC)C(C)(C)N(Cc4ccc(C(F)(F)F)cc4C(F)(F)F)C5)ccc(F)c3n2C(=O)O)cc1.
What is the InChIKey of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-[(4-diethoxyphosphoryloxyphenyl)methyl]-7-fluoroindole-1-carboxylic acid?
The InChIKey is NWKNDECVWUFRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46F7N4O6P/c1-7-28-12-11-13-29(8-2)39(28)57-40(36-26-55(44(5,6)42(36)54-57)25-30-16-17-31(45(48,49)50)23-37(30)46(51,52)53)34-20-21-38(47)41-35(34)24-32(56(41)43(58)59)22-27-14-18-33(19-15-27)63-64(60,61-9-3)62-10-4/h11-21,23-24H,7-10,22,25-26H2,1-6H3,(H,58,59).
What are the key properties of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-[(4-diethoxyphosphoryloxyphenyl)methyl]-7-fluoroindole-1-carboxylic acid?
4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-[(4-diethoxyphosphoryloxyphenyl)methyl]-7-fluoroindole-1-carboxylic acid has a molecular weight of 914.86 g/mol, XLogP of 12.72, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-[(4-diethoxyphosphoryloxyphenyl)methyl]-7-fluoroindole-1-carboxylic acid is sourced from PubChem (CID 139533265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).