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

C30H26F2N6O — CID 16745254

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

3-[(1S)-1-[1-[[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-(4-cyanophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile (PubChem CID 16745254) has the molecular formula C30H26F2N6O and a molecular weight of 524.58 g/mol. Its IUPAC name is 3-[(1S)-1-[1-[[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-(4-cyanophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[(1S)-1-[1-[[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-(4-cyanophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile
• PubChem CID: 16745254
• Molecular Formula: C30H26F2N6O
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.21
• IUPAC Name: 3-[(1S)-1-[1-[[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-(4-cyanophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile
• SMILES: CC(C)(F)[C@H](c1cc(F)cc(C#N)c1)C1CN(C(c2ccc(C#N)cc2)c2cccc(-c3nnc(N)o3)c2)C1
• InChI: InChI=1S/C30H26F2N6O/c1-30(2,32)26(23-10-19(15-34)11-25(31)13-23)24-16-38(17-24)27(20-8-6-18(14-33)7-9-20)21-4-3-5-22(12-21)28-36-37-29(35)39-28/h3-13,24,26-27H,16-17H2,1-2H3,(H2,35,37)/t26-,27?/m1/s1
• InChIKey: AKSVEYGFHNXCSL-AVJYQCBHSA-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-[(1S)-1-[1-[[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-(4-cyanophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile?

The IUPAC name of 3-[(1S)-1-[1-[[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-(4-cyanophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile (CID 16745254) is 3-[(1S)-1-[1-[[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-(4-cyanophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile.

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

The canonical SMILES for 3-[(1S)-1-[1-[[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-(4-cyanophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile is CC(C)(F)[C@H](c1cc(F)cc(C#N)c1)C1CN(C(c2ccc(C#N)cc2)c2cccc(-c3nnc(N)o3)c2)C1.

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

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

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

3-[(1S)-1-[1-[[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-(4-cyanophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile 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-[(1S)-1-[1-[[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-(4-cyanophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile is sourced from PubChem (CID 16745254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).