(4-phosphonooxyphenyl)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

C38H35F4N6O7P — CID 139533233

IUPAC(4-phosphonooxyphenyl)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)(O)O)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C38H35F4N6O7P/c1-4-23-7-6-8-24(5-2)32(23)48-33(29-20-46(15-14-31(29)45-48)36-43-18-25(19-44-36)38(40,41)42)28-17-30(39)35(53-3)34-27(28)13-16-47(34)37(49)54-21-22-9-11-26(12-10-22)55-56(50,51)52/h6-13,16-19H,4-5,14-15,20-21H2,1-3H3,(H2,50,51,52)
InChIKeyPEDBNCDTSVVTCF-UHFFFAOYSA-N
MW794.70 g/mol
LogP7.79
Rot. Bonds10

About (4-phosphonooxyphenyl)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-phosphonooxyphenyl)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 139533233) has the molecular formula C38H35F4N6O7P and a molecular weight of 794.70 g/mol. Its IUPAC name is (4-phosphonooxyphenyl)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-phosphonooxyphenyl)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 CID139533233
Molecular FormulaC38H35F4N6O7P
Molecular Weight794.70 g/mol
Exact Mass794.22
IUPAC Name(4-phosphonooxyphenyl)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)(O)O)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C38H35F4N6O7P/c1-4-23-7-6-8-24(5-2)32(23)48-33(29-20-46(15-14-31(29)45-48)36-43-18-25(19-44-36)38(40,41)42)28-17-30(39)35(53-3)34-27(28)13-16-47(34)37(49)54-21-22-9-11-26(12-10-22)55-56(50,51)52/h6-13,16-19H,4-5,14-15,20-21H2,1-3H3,(H2,50,51,52)
InChIKeyPEDBNCDTSVVTCF-UHFFFAOYSA-N
XLogP7.79
TPSA154.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.70
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4-phosphonooxyphenyl)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-phosphonooxyphenyl)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-phosphonooxyphenyl)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 139533233) is (4-phosphonooxyphenyl)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-phosphonooxyphenyl)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-phosphonooxyphenyl)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)(O)O)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of (4-phosphonooxyphenyl)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 PEDBNCDTSVVTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F4N6O7P/c1-4-23-7-6-8-24(5-2)32(23)48-33(29-20-46(15-14-31(29)45-48)36-43-18-25(19-44-36)38(40,41)42)28-17-30(39)35(53-3)34-27(28)13-16-47(34)37(49)54-21-22-9-11-26(12-10-22)55-56(50,51)52/h6-13,16-19H,4-5,14-15,20-21H2,1-3H3,(H2,50,51,52).
What are the key properties of (4-phosphonooxyphenyl)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-phosphonooxyphenyl)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 794.70 g/mol, XLogP of 7.79, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phosphonooxyphenyl)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 139533233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).