[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 dihydrogen phosphate

C38H34F5N6O6P — CID 139533157

IUPAC[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 dihydrogen phosphate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)c1ccc(F)cc1COP(=O)(O)O)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C38H34F5N6O6P/c1-4-21-7-6-8-22(5-2)32(21)49-33(29-19-47(13-12-31(29)46-49)37-44-17-24(18-45-37)38(41,42)43)28-16-30(40)35(54-3)34-27(28)11-14-48(34)36(50)26-10-9-25(39)15-23(26)20-55-56(51,52)53/h6-11,14-18H,4-5,12-13,19-20H2,1-3H3,(H2,51,52,53)
InChIKeyOCHMZKHMPROLKC-UHFFFAOYSA-N
MW796.69 g/mol
LogP7.57
Rot. Bonds10

About [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 dihydrogen phosphate

[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 dihydrogen phosphate (PubChem CID 139533157) has the molecular formula C38H34F5N6O6P and a molecular weight of 796.69 g/mol. Its IUPAC name is [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 dihydrogen phosphate.

Molecular Properties

Compound Name[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 dihydrogen phosphate
PubChem CID139533157
Molecular FormulaC38H34F5N6O6P
Molecular Weight796.69 g/mol
Exact Mass796.22
IUPAC Name[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 dihydrogen phosphate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)c1ccc(F)cc1COP(=O)(O)O)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C38H34F5N6O6P/c1-4-21-7-6-8-22(5-2)32(21)49-33(29-19-47(13-12-31(29)46-49)37-44-17-24(18-45-37)38(41,42)43)28-16-30(40)35(54-3)34-27(28)11-14-48(34)36(50)26-10-9-25(39)15-23(26)20-55-56(51,52)53/h6-11,14-18H,4-5,12-13,19-20H2,1-3H3,(H2,51,52,53)
InChIKeyOCHMZKHMPROLKC-UHFFFAOYSA-N
XLogP7.57
TPSA144.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.69
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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 dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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 dihydrogen phosphate?
The IUPAC name of [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 dihydrogen phosphate (CID 139533157) is [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 dihydrogen phosphate.
What is the SMILES notation for [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 dihydrogen phosphate?
The canonical SMILES for [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 dihydrogen phosphate is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)c1ccc(F)cc1COP(=O)(O)O)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of [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 dihydrogen phosphate?
The InChIKey is OCHMZKHMPROLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F5N6O6P/c1-4-21-7-6-8-22(5-2)32(21)49-33(29-19-47(13-12-31(29)46-49)37-44-17-24(18-45-37)38(41,42)43)28-16-30(40)35(54-3)34-27(28)11-14-48(34)36(50)26-10-9-25(39)15-23(26)20-55-56(51,52)53/h6-11,14-18H,4-5,12-13,19-20H2,1-3H3,(H2,51,52,53).
What are the key properties of [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 dihydrogen phosphate?
[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 dihydrogen phosphate has a molecular weight of 796.69 g/mol, XLogP of 7.57, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 dihydrogen phosphate is sourced from PubChem (CID 139533157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).