ethyl 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propanoate

C28H22F2N4O2 — CID 67014442

IUPACethyl 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propanoate
SMILESCCOC(=O)CCn1cc2c(-c3ccc(F)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1
InChIInChI=1S/C28H22F2N4O2/c1-2-36-24(35)13-16-34-17-23-25(18-3-7-21(29)8-4-18)26(19-11-14-31-15-12-19)27(32-28(23)33-34)20-5-9-22(30)10-6-20/h3-12,14-15,17H,2,13,16H2,1H3
InChIKeyMPDLIAGFYKBRFV-UHFFFAOYSA-N
MW484.51 g/mol
LogP6.06
Rot. Bonds7

About ethyl 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propanoate

ethyl 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propanoate (PubChem CID 67014442) has the molecular formula C28H22F2N4O2 and a molecular weight of 484.51 g/mol. Its IUPAC name is ethyl 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propanoate
PubChem CID67014442
Molecular FormulaC28H22F2N4O2
Molecular Weight484.51 g/mol
Exact Mass484.17
IUPAC Nameethyl 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propanoate
SMILESCCOC(=O)CCn1cc2c(-c3ccc(F)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1
InChIInChI=1S/C28H22F2N4O2/c1-2-36-24(35)13-16-34-17-23-25(18-3-7-21(29)8-4-18)26(19-11-14-31-15-12-19)27(32-28(23)33-34)20-5-9-22(30)10-6-20/h3-12,14-15,17H,2,13,16H2,1H3
InChIKeyMPDLIAGFYKBRFV-UHFFFAOYSA-N
XLogP6.06
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propanoate?
The IUPAC name of ethyl 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propanoate (CID 67014442) is ethyl 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propanoate is CCOC(=O)CCn1cc2c(-c3ccc(F)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1.
What is the InChIKey of ethyl 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propanoate?
The InChIKey is MPDLIAGFYKBRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N4O2/c1-2-36-24(35)13-16-34-17-23-25(18-3-7-21(29)8-4-18)26(19-11-14-31-15-12-19)27(32-28(23)33-34)20-5-9-22(30)10-6-20/h3-12,14-15,17H,2,13,16H2,1H3.
What are the key properties of ethyl 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propanoate?
ethyl 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propanoate has a molecular weight of 484.51 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propanoate is sourced from PubChem (CID 67014442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).