[4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 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-carboxylate

C52H46F5N6O7P — CID 139533142

IUPAC[4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 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-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCc1ccc(OP(=O)(OCc3ccccc3)OCc3ccccc3)c(F)c1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C52H46F5N6O7P/c1-4-36-17-12-18-37(5-2)46(36)63-47(41-29-61(23-22-44(41)60-63)50-58-27-38(28-59-50)52(55,56)57)40-26-43(54)49(66-3)48-39(40)21-24-62(48)51(64)67-30-35-19-20-45(42(53)25-35)70-71(65,68-31-33-13-8-6-9-14-33)69-32-34-15-10-7-11-16-34/h6-21,24-28H,4-5,22-23,29-32H2,1-3H3
InChIKeySFIISBHLFPEVKM-UHFFFAOYSA-N
MW992.94 g/mol
LogP12.38
Rot. Bonds16

About [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 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-carboxylate

[4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 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-carboxylate (PubChem CID 139533142) has the molecular formula C52H46F5N6O7P and a molecular weight of 992.94 g/mol. Its IUPAC name is [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 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-carboxylate.

Molecular Properties

Compound Name[4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 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-carboxylate
PubChem CID139533142
Molecular FormulaC52H46F5N6O7P
Molecular Weight992.94 g/mol
Exact Mass992.31
IUPAC Name[4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 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-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCc1ccc(OP(=O)(OCc3ccccc3)OCc3ccccc3)c(F)c1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C52H46F5N6O7P/c1-4-36-17-12-18-37(5-2)46(36)63-47(41-29-61(23-22-44(41)60-63)50-58-27-38(28-59-50)52(55,56)57)40-26-43(54)49(66-3)48-39(40)21-24-62(48)51(64)67-30-35-19-20-45(42(53)25-35)70-71(65,68-31-33-13-8-6-9-14-33)69-32-34-15-10-7-11-16-34/h6-21,24-28H,4-5,22-23,29-32H2,1-3H3
InChIKeySFIISBHLFPEVKM-UHFFFAOYSA-N
XLogP12.38
TPSA132.06 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.94
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 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-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 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-carboxylate?
The IUPAC name of [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 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-carboxylate (CID 139533142) is [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 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-carboxylate.
What is the SMILES notation for [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 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-carboxylate?
The canonical SMILES for [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 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-carboxylate is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCc1ccc(OP(=O)(OCc3ccccc3)OCc3ccccc3)c(F)c1)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 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-carboxylate?
The InChIKey is SFIISBHLFPEVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46F5N6O7P/c1-4-36-17-12-18-37(5-2)46(36)63-47(41-29-61(23-22-44(41)60-63)50-58-27-38(28-59-50)52(55,56)57)40-26-43(54)49(66-3)48-39(40)21-24-62(48)51(64)67-30-35-19-20-45(42(53)25-35)70-71(65,68-31-33-13-8-6-9-14-33)69-32-34-15-10-7-11-16-34/h6-21,24-28H,4-5,22-23,29-32H2,1-3H3.
What are the key properties of [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 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-carboxylate?
[4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 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-carboxylate has a molecular weight of 992.94 g/mol, XLogP of 12.38, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 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-carboxylate is sourced from PubChem (CID 139533142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).