ethyl 2-[4-azido-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate

C23H20F2N8O2 — CID 90003545

IUPACethyl 2-[4-azido-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1cnc(-c2nn(Cc3cccc(F)c3F)c3ncccc23)nc1N=[N+]=[N-]
InChIInChI=1S/C23H20F2N8O2/c1-4-35-22(34)23(2,3)15-11-28-20(29-19(15)30-32-26)18-14-8-6-10-27-21(14)33(31-18)12-13-7-5-9-16(24)17(13)25/h5-11H,4,12H2,1-3H3
InChIKeyAHGHZIQBYVNPDF-UHFFFAOYSA-N
MW478.46 g/mol
LogP5.00
Rot. Bonds7

About ethyl 2-[4-azido-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate

ethyl 2-[4-azido-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate (PubChem CID 90003545) has the molecular formula C23H20F2N8O2 and a molecular weight of 478.46 g/mol. Its IUPAC name is ethyl 2-[4-azido-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-azido-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate
PubChem CID90003545
Molecular FormulaC23H20F2N8O2
Molecular Weight478.46 g/mol
Exact Mass478.17
IUPAC Nameethyl 2-[4-azido-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1cnc(-c2nn(Cc3cccc(F)c3F)c3ncccc23)nc1N=[N+]=[N-]
InChIInChI=1S/C23H20F2N8O2/c1-4-35-22(34)23(2,3)15-11-28-20(29-19(15)30-32-26)18-14-8-6-10-27-21(14)33(31-18)12-13-7-5-9-16(24)17(13)25/h5-11H,4,12H2,1-3H3
InChIKeyAHGHZIQBYVNPDF-UHFFFAOYSA-N
XLogP5.00
TPSA131.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-azido-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-azido-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate (CID 90003545) is ethyl 2-[4-azido-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-azido-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-azido-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1cnc(-c2nn(Cc3cccc(F)c3F)c3ncccc23)nc1N=[N+]=[N-].
What is the InChIKey of ethyl 2-[4-azido-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate?
The InChIKey is AHGHZIQBYVNPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N8O2/c1-4-35-22(34)23(2,3)15-11-28-20(29-19(15)30-32-26)18-14-8-6-10-27-21(14)33(31-18)12-13-7-5-9-16(24)17(13)25/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 2-[4-azido-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate?
ethyl 2-[4-azido-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate has a molecular weight of 478.46 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-azido-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate is sourced from PubChem (CID 90003545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).