4-fluoro-2-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[4,5-b]pyridin-3-yl]benzonitrile

C23H17FN8O — CID 163228804

About 4-fluoro-2-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[4,5-b]pyridin-3-yl]benzonitrile

4-fluoro-2-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[4,5-b]pyridin-3-yl]benzonitrile (PubChem CID 163228804) has the molecular formula C23H17FN8O and a molecular weight of 440.44 g/mol. Its IUPAC name is 4-fluoro-2-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[4,5-b]pyridin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-fluoro-2-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[4,5-b]pyridin-3-yl]benzonitrile
• PubChem CID: 163228804
• Molecular Formula: C23H17FN8O
• Molecular Weight: 440.44 g/mol
• Exact Mass: 440.15
• IUPAC Name: 4-fluoro-2-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[4,5-b]pyridin-3-yl]benzonitrile
• SMILES: C[C@@H](Cn1cnnn1)Oc1cccc(-c2ccc3ncn(-c4cc(F)ccc4C#N)c3n2)c1
• InChI: InChI=1S/C23H17FN8O/c1-15(12-31-14-27-29-30-31)33-19-4-2-3-16(9-19)20-7-8-21-23(28-20)32(13-26-21)22-10-18(24)6-5-17(22)11-25/h2-10,13-15H,12H2,1H3/t15-/m0/s1
• InChIKey: XILAWMCLFPMCIC-HNNXBMFYSA-N
• XLogP: 3.55
• TPSA: 107.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.44
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[4,5-b]pyridin-3-yl]benzonitrile?

The IUPAC name of 4-fluoro-2-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[4,5-b]pyridin-3-yl]benzonitrile (CID 163228804) is 4-fluoro-2-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[4,5-b]pyridin-3-yl]benzonitrile.

What is the SMILES notation for 4-fluoro-2-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[4,5-b]pyridin-3-yl]benzonitrile?

The canonical SMILES for 4-fluoro-2-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[4,5-b]pyridin-3-yl]benzonitrile is C[C@@H](Cn1cnnn1)Oc1cccc(-c2ccc3ncn(-c4cc(F)ccc4C#N)c3n2)c1.

What is the InChIKey of 4-fluoro-2-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[4,5-b]pyridin-3-yl]benzonitrile?

The InChIKey is XILAWMCLFPMCIC-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H17FN8O/c1-15(12-31-14-27-29-30-31)33-19-4-2-3-16(9-19)20-7-8-21-23(28-20)32(13-26-21)22-10-18(24)6-5-17(22)11-25/h2-10,13-15H,12H2,1H3/t15-/m0/s1.

What are the key properties of 4-fluoro-2-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[4,5-b]pyridin-3-yl]benzonitrile?

4-fluoro-2-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[4,5-b]pyridin-3-yl]benzonitrile has a molecular weight of 440.44 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[4,5-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 163228804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).