ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate

C29H23F2N3O3 — CID 118424965

IUPACethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)nc2nn(Cc3ccc(Oc4ccc(F)cc4)cc3)c(C)c12
InChIInChI=1S/C29H23F2N3O3/c1-3-36-29(35)25-16-26(20-6-8-21(30)9-7-20)32-28-27(25)18(2)34(33-28)17-19-4-12-23(13-5-19)37-24-14-10-22(31)11-15-24/h4-16H,3,17H2,1-2H3
InChIKeyBNCVRZNKTFKVQB-UHFFFAOYSA-N
MW499.52 g/mol
LogP6.70
Rot. Bonds7

About ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate

ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 118424965) has the molecular formula C29H23F2N3O3 and a molecular weight of 499.52 g/mol. Its IUPAC name is ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID118424965
Molecular FormulaC29H23F2N3O3
Molecular Weight499.52 g/mol
Exact Mass499.17
IUPAC Nameethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)nc2nn(Cc3ccc(Oc4ccc(F)cc4)cc3)c(C)c12
InChIInChI=1S/C29H23F2N3O3/c1-3-36-29(35)25-16-26(20-6-8-21(30)9-7-20)32-28-27(25)18(2)34(33-28)17-19-4-12-23(13-5-19)37-24-14-10-22(31)11-15-24/h4-16H,3,17H2,1-2H3
InChIKeyBNCVRZNKTFKVQB-UHFFFAOYSA-N
XLogP6.70
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate (CID 118424965) is ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2)nc2nn(Cc3ccc(Oc4ccc(F)cc4)cc3)c(C)c12.
What is the InChIKey of ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is BNCVRZNKTFKVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N3O3/c1-3-36-29(35)25-16-26(20-6-8-21(30)9-7-20)32-28-27(25)18(2)34(33-28)17-19-4-12-23(13-5-19)37-24-14-10-22(31)11-15-24/h4-16H,3,17H2,1-2H3.
What are the key properties of ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate?
ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 499.52 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 118424965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).