[4-bis(phenylmethoxy)phosphoryloxyphenyl]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

C52H47F4N6O7P — CID 139533162

IUPAC[4-bis(phenylmethoxy)phosphoryloxyphenyl]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)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C52H47F4N6O7P/c1-4-37-17-12-18-38(5-2)46(37)62-47(43-30-60(25-24-45(43)59-62)50-57-28-39(29-58-50)52(54,55)56)42-27-44(53)49(65-3)48-41(42)23-26-61(48)51(63)66-31-36-19-21-40(22-20-36)69-70(64,67-32-34-13-8-6-9-14-34)68-33-35-15-10-7-11-16-35/h6-23,26-29H,4-5,24-25,30-33H2,1-3H3
InChIKeyOKMCNOYVXFJRGU-UHFFFAOYSA-N
MW974.95 g/mol
LogP12.24
Rot. Bonds16

About [4-bis(phenylmethoxy)phosphoryloxyphenyl]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)phosphoryloxyphenyl]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 139533162) has the molecular formula C52H47F4N6O7P and a molecular weight of 974.95 g/mol. Its IUPAC name is [4-bis(phenylmethoxy)phosphoryloxyphenyl]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)phosphoryloxyphenyl]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 CID139533162
Molecular FormulaC52H47F4N6O7P
Molecular Weight974.95 g/mol
Exact Mass974.32
IUPAC Name[4-bis(phenylmethoxy)phosphoryloxyphenyl]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)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C52H47F4N6O7P/c1-4-37-17-12-18-38(5-2)46(37)62-47(43-30-60(25-24-45(43)59-62)50-57-28-39(29-58-50)52(54,55)56)42-27-44(53)49(65-3)48-41(42)23-26-61(48)51(63)66-31-36-19-21-40(22-20-36)69-70(64,67-32-34-13-8-6-9-14-34)68-33-35-15-10-7-11-16-35/h6-23,26-29H,4-5,24-25,30-33H2,1-3H3
InChIKeyOKMCNOYVXFJRGU-UHFFFAOYSA-N
XLogP12.24
TPSA132.06 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.95
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-bis(phenylmethoxy)phosphoryloxyphenyl]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

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Frequently Asked Questions

What is the IUPAC name of [4-bis(phenylmethoxy)phosphoryloxyphenyl]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)phosphoryloxyphenyl]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 139533162) is [4-bis(phenylmethoxy)phosphoryloxyphenyl]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)phosphoryloxyphenyl]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)phosphoryloxyphenyl]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)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of [4-bis(phenylmethoxy)phosphoryloxyphenyl]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 OKMCNOYVXFJRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47F4N6O7P/c1-4-37-17-12-18-38(5-2)46(37)62-47(43-30-60(25-24-45(43)59-62)50-57-28-39(29-58-50)52(54,55)56)42-27-44(53)49(65-3)48-41(42)23-26-61(48)51(63)66-31-36-19-21-40(22-20-36)69-70(64,67-32-34-13-8-6-9-14-34)68-33-35-15-10-7-11-16-35/h6-23,26-29H,4-5,24-25,30-33H2,1-3H3.
What are the key properties of [4-bis(phenylmethoxy)phosphoryloxyphenyl]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)phosphoryloxyphenyl]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 974.95 g/mol, XLogP of 12.24, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bis(phenylmethoxy)phosphoryloxyphenyl]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 139533162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).