3-[(S)-[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile

C30H26F2N6O — CID 66705668

About 3-[(S)-[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile

3-[(S)-[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile (PubChem CID 66705668) has the molecular formula C30H26F2N6O and a molecular weight of 524.58 g/mol. Its IUPAC name is 3-[(S)-[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(S)-[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile
• PubChem CID: 66705668
• Molecular Formula: C30H26F2N6O
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.21
• IUPAC Name: 3-[(S)-[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile
• SMILES: CC(C)(F)[C@H](c1cc(F)cc(-c2nnc(N)o2)c1)C1CN([C@@H](c2ccc(C#N)cc2)c2cccc(C#N)c2)C1
• InChI: InChI=1S/C30H26F2N6O/c1-30(2,32)26(22-11-23(13-25(31)12-22)28-36-37-29(35)39-28)24-16-38(17-24)27(20-8-6-18(14-33)7-9-20)21-5-3-4-19(10-21)15-34/h3-13,24,26-27H,16-17H2,1-2H3,(H2,35,37)/t26-,27+/m1/s1
• InChIKey: CDROWZIFKRLAOE-SXOMAYOGSA-N
• XLogP: 5.75
• TPSA: 115.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile?

The IUPAC name of 3-[(S)-[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile (CID 66705668) is 3-[(S)-[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile.

What is the SMILES notation for 3-[(S)-[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile?

The canonical SMILES for 3-[(S)-[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile is CC(C)(F)[C@H](c1cc(F)cc(-c2nnc(N)o2)c1)C1CN([C@@H](c2ccc(C#N)cc2)c2cccc(C#N)c2)C1.

What is the InChIKey of 3-[(S)-[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile?

The InChIKey is CDROWZIFKRLAOE-SXOMAYOGSA-N. The full InChI is InChI=1S/C30H26F2N6O/c1-30(2,32)26(22-11-23(13-25(31)12-22)28-36-37-29(35)39-28)24-16-38(17-24)27(20-8-6-18(14-33)7-9-20)21-5-3-4-19(10-21)15-34/h3-13,24,26-27H,16-17H2,1-2H3,(H2,35,37)/t26-,27+/m1/s1.

What are the key properties of 3-[(S)-[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile?

3-[(S)-[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile has a molecular weight of 524.58 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile is sourced from PubChem (CID 66705668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).