4-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]benzonitrile

C23H20N4O3 — CID 15949489

IUPAC4-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]benzonitrile
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C#N)cc2)cc(-c2nc3ncccc3[nH]2)c1
InChIInChI=1S/C23H20N4O3/c1-15(14-28-2)29-19-10-17(22-26-21-4-3-9-25-23(21)27-22)11-20(12-19)30-18-7-5-16(13-24)6-8-18/h3-12,15H,14H2,1-2H3,(H,25,26,27)/t15-/m0/s1
InChIKeyNCTWYPDQEMGQFE-HNNXBMFYSA-N
MW400.44 g/mol
LogP4.70
Rot. Bonds7

About 4-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]benzonitrile

4-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]benzonitrile (PubChem CID 15949489) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]benzonitrile
PubChem CID15949489
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name4-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]benzonitrile
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C#N)cc2)cc(-c2nc3ncccc3[nH]2)c1
InChIInChI=1S/C23H20N4O3/c1-15(14-28-2)29-19-10-17(22-26-21-4-3-9-25-23(21)27-22)11-20(12-19)30-18-7-5-16(13-24)6-8-18/h3-12,15H,14H2,1-2H3,(H,25,26,27)/t15-/m0/s1
InChIKeyNCTWYPDQEMGQFE-HNNXBMFYSA-N
XLogP4.70
TPSA93.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]benzonitrile?
The IUPAC name of 4-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]benzonitrile (CID 15949489) is 4-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]benzonitrile.
What is the SMILES notation for 4-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]benzonitrile?
The canonical SMILES for 4-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]benzonitrile is COC[C@H](C)Oc1cc(Oc2ccc(C#N)cc2)cc(-c2nc3ncccc3[nH]2)c1.
What is the InChIKey of 4-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]benzonitrile?
The InChIKey is NCTWYPDQEMGQFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-15(14-28-2)29-19-10-17(22-26-21-4-3-9-25-23(21)27-22)11-20(12-19)30-18-7-5-16(13-24)6-8-18/h3-12,15H,14H2,1-2H3,(H,25,26,27)/t15-/m0/s1.
What are the key properties of 4-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]benzonitrile?
4-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]benzonitrile has a molecular weight of 400.44 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]benzonitrile is sourced from PubChem (CID 15949489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).