ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoate

C27H23FN4O3 — CID 118937168

IUPACethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(-n2nc(Cc3ccccc3)c3cc(-c4c(C)noc4C)cnc32)c(F)c1
InChIInChI=1S/C27H23FN4O3/c1-4-34-27(33)19-10-11-24(22(28)14-19)32-26-21(23(30-32)12-18-8-6-5-7-9-18)13-20(15-29-26)25-16(2)31-35-17(25)3/h5-11,13-15H,4,12H2,1-3H3
InChIKeyLDDBUWPDXWWSQT-UHFFFAOYSA-N
MW470.50 g/mol
LogP5.60
Rot. Bonds6

About ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoate

ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoate (PubChem CID 118937168) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoate
PubChem CID118937168
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC Nameethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(-n2nc(Cc3ccccc3)c3cc(-c4c(C)noc4C)cnc32)c(F)c1
InChIInChI=1S/C27H23FN4O3/c1-4-34-27(33)19-10-11-24(22(28)14-19)32-26-21(23(30-32)12-18-8-6-5-7-9-18)13-20(15-29-26)25-16(2)31-35-17(25)3/h5-11,13-15H,4,12H2,1-3H3
InChIKeyLDDBUWPDXWWSQT-UHFFFAOYSA-N
XLogP5.60
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoate?
The IUPAC name of ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoate (CID 118937168) is ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoate.
What is the SMILES notation for ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoate?
The canonical SMILES for ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoate is CCOC(=O)c1ccc(-n2nc(Cc3ccccc3)c3cc(-c4c(C)noc4C)cnc32)c(F)c1.
What is the InChIKey of ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoate?
The InChIKey is LDDBUWPDXWWSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3/c1-4-34-27(33)19-10-11-24(22(28)14-19)32-26-21(23(30-32)12-18-8-6-5-7-9-18)13-20(15-29-26)25-16(2)31-35-17(25)3/h5-11,13-15H,4,12H2,1-3H3.
What are the key properties of ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoate?
ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoate has a molecular weight of 470.50 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoate is sourced from PubChem (CID 118937168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).