(2S)-1-[(2S)-3-[(1R,4R)-5-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile

C24H31FN4O2 — CID 58253656

About (2S)-1-[(2S)-3-[(1R,4R)-5-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-3-[(1R,4R)-5-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile (PubChem CID 58253656) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-[(1R,4R)-5-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-3-[(1R,4R)-5-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
• PubChem CID: 58253656
• Molecular Formula: C24H31FN4O2
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.24
• IUPAC Name: (2S)-1-[(2S)-3-[(1R,4R)-5-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
• SMILES: CC(C)[C@H](c1ccc(F)cc1)N1C(=O)[C@H]2C[C@@H]1CN2C[C@H](C)C(=O)N1CCC[C@H]1C#N
• InChI: InChI=1S/C24H31FN4O2/c1-15(2)22(17-6-8-18(25)9-7-17)29-20-11-21(24(29)31)27(14-20)13-16(3)23(30)28-10-4-5-19(28)12-26/h6-9,15-16,19-22H,4-5,10-11,13-14H2,1-3H3/t16-,19-,20+,21+,22+/m0/s1
• InChIKey: XDVPYSMWRXWITL-WVCANSMHSA-N
• XLogP: 2.96
• TPSA: 67.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-[(1R,4R)-5-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile?

The IUPAC name of (2S)-1-[(2S)-3-[(1R,4R)-5-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile (CID 58253656) is (2S)-1-[(2S)-3-[(1R,4R)-5-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for (2S)-1-[(2S)-3-[(1R,4R)-5-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for (2S)-1-[(2S)-3-[(1R,4R)-5-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile is CC(C)[C@H](c1ccc(F)cc1)N1C(=O)[C@H]2C[C@@H]1CN2C[C@H](C)C(=O)N1CCC[C@H]1C#N.

What is the InChIKey of (2S)-1-[(2S)-3-[(1R,4R)-5-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile?

The InChIKey is XDVPYSMWRXWITL-WVCANSMHSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-15(2)22(17-6-8-18(25)9-7-17)29-20-11-21(24(29)31)27(14-20)13-16(3)23(30)28-10-4-5-19(28)12-26/h6-9,15-16,19-22H,4-5,10-11,13-14H2,1-3H3/t16-,19-,20+,21+,22+/m0/s1.

What are the key properties of (2S)-1-[(2S)-3-[(1R,4R)-5-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile?

(2S)-1-[(2S)-3-[(1R,4R)-5-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 426.54 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-3-[(1R,4R)-5-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 58253656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).