ethyl 4-[[6-(3-fluoro-4-pyridinyl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl]amino]benzoate

C25H19FN6O2 — CID 59595955

IUPACethyl 4-[[6-(3-fluoro-4-pyridinyl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc3nc(-c4cccnc4)c(-c4ccncc4F)cc3[nH]2)cc1
InChIInChI=1S/C25H19FN6O2/c1-2-34-24(33)15-5-7-17(8-6-15)29-25-30-21-12-19(18-9-11-28-14-20(18)26)22(31-23(21)32-25)16-4-3-10-27-13-16/h3-14H,2H2,1H3,(H2,29,30,31,32)
InChIKeyQZLDTUQTWFVMQT-UHFFFAOYSA-N
MW454.47 g/mol
LogP5.14
Rot. Bonds6

About ethyl 4-[[6-(3-fluoro-4-pyridinyl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl]amino]benzoate

ethyl 4-[[6-(3-fluoro-4-pyridinyl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl]amino]benzoate (PubChem CID 59595955) has the molecular formula C25H19FN6O2 and a molecular weight of 454.47 g/mol. Its IUPAC name is ethyl 4-[[6-(3-fluoro-4-pyridinyl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(3-fluoro-4-pyridinyl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl]amino]benzoate
PubChem CID59595955
Molecular FormulaC25H19FN6O2
Molecular Weight454.47 g/mol
Exact Mass454.16
IUPAC Nameethyl 4-[[6-(3-fluoro-4-pyridinyl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc3nc(-c4cccnc4)c(-c4ccncc4F)cc3[nH]2)cc1
InChIInChI=1S/C25H19FN6O2/c1-2-34-24(33)15-5-7-17(8-6-15)29-25-30-21-12-19(18-9-11-28-14-20(18)26)22(31-23(21)32-25)16-4-3-10-27-13-16/h3-14H,2H2,1H3,(H2,29,30,31,32)
InChIKeyQZLDTUQTWFVMQT-UHFFFAOYSA-N
XLogP5.14
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[6-(3-fluoro-4-pyridinyl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(3-fluoro-4-pyridinyl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(3-fluoro-4-pyridinyl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl]amino]benzoate (CID 59595955) is ethyl 4-[[6-(3-fluoro-4-pyridinyl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(3-fluoro-4-pyridinyl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(3-fluoro-4-pyridinyl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc3nc(-c4cccnc4)c(-c4ccncc4F)cc3[nH]2)cc1.
What is the InChIKey of ethyl 4-[[6-(3-fluoro-4-pyridinyl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl]amino]benzoate?
The InChIKey is QZLDTUQTWFVMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O2/c1-2-34-24(33)15-5-7-17(8-6-15)29-25-30-21-12-19(18-9-11-28-14-20(18)26)22(31-23(21)32-25)16-4-3-10-27-13-16/h3-14H,2H2,1H3,(H2,29,30,31,32).
What are the key properties of ethyl 4-[[6-(3-fluoro-4-pyridinyl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl]amino]benzoate?
ethyl 4-[[6-(3-fluoro-4-pyridinyl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl]amino]benzoate has a molecular weight of 454.47 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(3-fluoro-4-pyridinyl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl]amino]benzoate is sourced from PubChem (CID 59595955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).