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

C30H26F2N6O — CID 58882000

About 3-[(1S)-1-[1-[[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-(4-isocyanophenyl)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-isocyanophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile (PubChem CID 58882000) 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-isocyanophenyl)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-isocyanophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile
• PubChem CID: 58882000
• 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-isocyanophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile
• SMILES: [C-]#[N+]c1ccc(C(c2cccc(-c3nnc(N)o3)c2)N2CC([C@@H](c3cc(F)cc(C#N)c3)C(C)(C)F)C2)cc1
• InChI: InChI=1S/C30H26F2N6O/c1-30(2,32)26(22-11-18(15-33)12-24(31)14-22)23-16-38(17-23)27(19-7-9-25(35-3)10-8-19)20-5-4-6-21(13-20)28-36-37-29(34)39-28/h4-14,23,26-27H,16-17H2,1-2H3,(H2,34,37)/t26-,27?/m1/s1
• InChIKey: HYLAXUAIOLAQBU-AVJYQCBHSA-N
• XLogP: 6.43
• TPSA: 96.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[1-[[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-(4-isocyanophenyl)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-isocyanophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile (CID 58882000) is 3-[(1S)-1-[1-[[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-(4-isocyanophenyl)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-isocyanophenyl)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-isocyanophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile is [C-]#[N+]c1ccc(C(c2cccc(-c3nnc(N)o3)c2)N2CC([C@@H](c3cc(F)cc(C#N)c3)C(C)(C)F)C2)cc1.

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

The InChIKey is HYLAXUAIOLAQBU-AVJYQCBHSA-N. The full InChI is InChI=1S/C30H26F2N6O/c1-30(2,32)26(22-11-18(15-33)12-24(31)14-22)23-16-38(17-23)27(19-7-9-25(35-3)10-8-19)20-5-4-6-21(13-20)28-36-37-29(34)39-28/h4-14,23,26-27H,16-17H2,1-2H3,(H2,34,37)/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-isocyanophenyl)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-isocyanophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile has a molecular weight of 524.58 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-isocyanophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile is sourced from PubChem (CID 58882000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).