4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile

C29H27F2N3O2 — CID 166594674

About 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile

4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile (PubChem CID 166594674) has the molecular formula C29H27F2N3O2 and a molecular weight of 487.55 g/mol. Its IUPAC name is 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
• PubChem CID: 166594674
• Molecular Formula: C29H27F2N3O2
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.21
• IUPAC Name: 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
• SMILES: COCCc1ccc(-c2ccc(C(=O)N3[C@H]4CC[C@@H]3[C@@H](N)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1
• InChI: InChI=1S/C29H27F2N3O2/c1-36-11-10-17-2-7-23(26(31)12-17)22-8-5-19(29(35)34-21-6-9-28(34)27(33)15-21)13-24(22)18-3-4-20(16-32)25(30)14-18/h2-5,7-8,12-14,21,27-28H,6,9-11,15,33H2,1H3/t21-,27-,28+/m0/s1
• InChIKey: KRKLPBAYNKGAKK-YNOBPPCASA-N
• XLogP: 5.06
• TPSA: 79.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile (CID 166594674) is 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile is COCCc1ccc(-c2ccc(C(=O)N3[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-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?

The InChIKey is KRKLPBAYNKGAKK-YNOBPPCASA-N. The full InChI is InChI=1S/C29H27F2N3O2/c1-36-11-10-17-2-7-23(26(31)12-17)22-8-5-19(29(35)34-21-6-9-28(34)27(33)15-21)13-24(22)18-3-4-20(16-32)25(30)14-18/h2-5,7-8,12-14,21,27-28H,6,9-11,15,33H2,1H3/t21-,27-,28+/m0/s1.

What are the key properties of 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?

4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile has a molecular weight of 487.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 166594674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).