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

C29H26ClF2N5O — CID 16744608

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

3-[[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]benzonitrile (PubChem CID 16744608) has the molecular formula C29H26ClF2N5O and a molecular weight of 534.01 g/mol. Its IUPAC name is 3-[[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]benzonitrile
• PubChem CID: 16744608
• Molecular Formula: C29H26ClF2N5O
• Molecular Weight: 534.01 g/mol
• Exact Mass: 533.18
• IUPAC Name: 3-[[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]benzonitrile
• SMILES: CC(C)(F)[C@H](c1cc(F)cc(-c2nnc(N)o2)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(C#N)c2)C1
• InChI: InChI=1S/C29H26ClF2N5O/c1-29(2,32)25(20-11-21(13-24(31)12-20)27-35-36-28(34)38-27)22-15-37(16-22)26(18-6-8-23(30)9-7-18)19-5-3-4-17(10-19)14-33/h3-13,22,25-26H,15-16H2,1-2H3,(H2,34,36)/t25-,26?/m1/s1
• InChIKey: OCTHAEDOHIOXTC-DCWQJPKNSA-N
• XLogP: 6.54
• TPSA: 91.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.01
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]benzonitrile (CID 16744608) is 3-[[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]benzonitrile.

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

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

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

The InChIKey is OCTHAEDOHIOXTC-DCWQJPKNSA-N. The full InChI is InChI=1S/C29H26ClF2N5O/c1-29(2,32)25(20-11-21(13-24(31)12-20)27-35-36-28(34)38-27)22-15-37(16-22)26(18-6-8-23(30)9-7-18)19-5-3-4-17(10-19)14-33/h3-13,22,25-26H,15-16H2,1-2H3,(H2,34,36)/t25-,26?/m1/s1.

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

3-[[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]benzonitrile has a molecular weight of 534.01 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(1S)-1-[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-fluorophenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]benzonitrile is sourced from PubChem (CID 16744608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).