(3-fluoro-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

C38H34F5N6O7P — CID 139533190

IUPAC(3-fluoro-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)c(F)c1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C38H34F5N6O7P/c1-4-22-7-6-8-23(5-2)32(22)49-33(27-19-47(13-12-30(27)46-49)36-44-17-24(18-45-36)38(41,42)43)26-16-29(40)35(54-3)34-25(26)11-14-48(34)37(50)55-20-21-9-10-31(28(39)15-21)56-57(51,52)53/h6-11,14-18H,4-5,12-13,19-20H2,1-3H3,(H2,51,52,53)
InChIKeyAYIRDXRBHBFAFV-UHFFFAOYSA-N
MW812.69 g/mol
LogP7.93
Rot. Bonds10

About (3-fluoro-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

(3-fluoro-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 139533190) has the molecular formula C38H34F5N6O7P and a molecular weight of 812.69 g/mol. Its IUPAC name is (3-fluoro-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(3-fluoro-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 CID139533190
Molecular FormulaC38H34F5N6O7P
Molecular Weight812.69 g/mol
Exact Mass812.21
IUPAC Name(3-fluoro-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)c(F)c1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C38H34F5N6O7P/c1-4-22-7-6-8-23(5-2)32(22)49-33(27-19-47(13-12-30(27)46-49)36-44-17-24(18-45-36)38(41,42)43)26-16-29(40)35(54-3)34-25(26)11-14-48(34)37(50)55-20-21-9-10-31(28(39)15-21)56-57(51,52)53/h6-11,14-18H,4-5,12-13,19-20H2,1-3H3,(H2,51,52,53)
InChIKeyAYIRDXRBHBFAFV-UHFFFAOYSA-N
XLogP7.93
TPSA154.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.69
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3-fluoro-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 (3-fluoro-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 (3-fluoro-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 139533190) is (3-fluoro-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 (3-fluoro-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 (3-fluoro-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)c(F)c1)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of (3-fluoro-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 AYIRDXRBHBFAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F5N6O7P/c1-4-22-7-6-8-23(5-2)32(22)49-33(27-19-47(13-12-30(27)46-49)36-44-17-24(18-45-36)38(41,42)43)26-16-29(40)35(54-3)34-25(26)11-14-48(34)37(50)55-20-21-9-10-31(28(39)15-21)56-57(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 (3-fluoro-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?
(3-fluoro-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 812.69 g/mol, XLogP of 7.93, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-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 139533190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).