dibenzyl [2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl phosphate

C52H46F5N6O6P — CID 139543482

IUPACdibenzyl [2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl phosphate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)c1ccc(F)cc1COP(=O)(OCc1ccccc1)OCc1ccccc1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C52H46F5N6O6P/c1-4-35-17-12-18-36(5-2)46(35)63-47(43-29-61(23-22-45(43)60-63)51-58-27-38(28-59-51)52(55,56)57)42-26-44(54)49(66-3)48-41(42)21-24-62(48)50(64)40-20-19-39(53)25-37(40)32-69-70(65,67-30-33-13-8-6-9-14-33)68-31-34-15-10-7-11-16-34/h6-21,24-28H,4-5,22-23,29-32H2,1-3H3
InChIKeyDHZJOQUDMGUHSG-UHFFFAOYSA-N
MW976.94 g/mol
LogP12.02
Rot. Bonds16

About dibenzyl [2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl phosphate

dibenzyl [2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl phosphate (PubChem CID 139543482) has the molecular formula C52H46F5N6O6P and a molecular weight of 976.94 g/mol. Its IUPAC name is dibenzyl [2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl phosphate.

Molecular Properties

Compound Namedibenzyl [2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl phosphate
PubChem CID139543482
Molecular FormulaC52H46F5N6O6P
Molecular Weight976.94 g/mol
Exact Mass976.31
IUPAC Namedibenzyl [2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl phosphate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)c1ccc(F)cc1COP(=O)(OCc1ccccc1)OCc1ccccc1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C52H46F5N6O6P/c1-4-35-17-12-18-36(5-2)46(35)63-47(43-29-61(23-22-45(43)60-63)51-58-27-38(28-59-51)52(55,56)57)42-26-44(54)49(66-3)48-41(42)21-24-62(48)50(64)40-20-19-39(53)25-37(40)32-69-70(65,67-30-33-13-8-6-9-14-33)68-31-34-15-10-7-11-16-34/h6-21,24-28H,4-5,22-23,29-32H2,1-3H3
InChIKeyDHZJOQUDMGUHSG-UHFFFAOYSA-N
XLogP12.02
TPSA122.83 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.94
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dibenzyl [2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl [2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl phosphate?
The IUPAC name of dibenzyl [2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl phosphate (CID 139543482) is dibenzyl [2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl phosphate.
What is the SMILES notation for dibenzyl [2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl phosphate?
The canonical SMILES for dibenzyl [2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl phosphate is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)c1ccc(F)cc1COP(=O)(OCc1ccccc1)OCc1ccccc1)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of dibenzyl [2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl phosphate?
The InChIKey is DHZJOQUDMGUHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46F5N6O6P/c1-4-35-17-12-18-36(5-2)46(35)63-47(43-29-61(23-22-45(43)60-63)51-58-27-38(28-59-51)52(55,56)57)42-26-44(54)49(66-3)48-41(42)21-24-62(48)50(64)40-20-19-39(53)25-37(40)32-69-70(65,67-30-33-13-8-6-9-14-33)68-31-34-15-10-7-11-16-34/h6-21,24-28H,4-5,22-23,29-32H2,1-3H3.
What are the key properties of dibenzyl [2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl phosphate?
dibenzyl [2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl phosphate has a molecular weight of 976.94 g/mol, XLogP of 12.02, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl phosphate is sourced from PubChem (CID 139543482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).