4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile

C30H31F2N3O — CID 166594717

About 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile

4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile (PubChem CID 166594717) has the molecular formula C30H31F2N3O and a molecular weight of 487.59 g/mol. Its IUPAC name is 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile
• PubChem CID: 166594717
• Molecular Formula: C30H31F2N3O
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.24
• IUPAC Name: 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile
• SMILES: CC(C)(O)Cc1ccc(-c2ccc(CN3[C@@H]4CC[C@H]3[C@@H](N)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1
• InChI: InChI=1S/C30H31F2N3O/c1-30(2,36)15-18-3-9-24(27(32)12-18)23-8-4-19(17-35-22-7-10-29(35)28(34)14-22)11-25(23)20-5-6-21(16-33)26(31)13-20/h3-6,8-9,11-13,22,28-29,36H,7,10,14-15,17,34H2,1-2H3/t22-,28+,29+/m1/s1
• InChIKey: XLZQNXXHAZYVQF-YDTRGFDASA-N
• XLogP: 5.55
• TPSA: 73.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile (CID 166594717) is 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile is CC(C)(O)Cc1ccc(-c2ccc(CN3[C@@H]4CC[C@H]3[C@@H](N)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1.

What is the InChIKey of 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile?

The InChIKey is XLZQNXXHAZYVQF-YDTRGFDASA-N. The full InChI is InChI=1S/C30H31F2N3O/c1-30(2,36)15-18-3-9-24(27(32)12-18)23-8-4-19(17-35-22-7-10-29(35)28(34)14-22)11-25(23)20-5-6-21(16-33)26(31)13-20/h3-6,8-9,11-13,22,28-29,36H,7,10,14-15,17,34H2,1-2H3/t22-,28+,29+/m1/s1.

What are the key properties of 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile?

4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile has a molecular weight of 487.59 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 166594717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).