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

C25H31FN4O2 — CID 58253416

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

(2S)-1-[(2S)-3-[(1R,4R)-5-[(S)-cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile (PubChem CID 58253416) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-[(1R,4R)-5-[(S)-cyclobutyl-(4-fluorophenyl)methyl]-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-[(S)-cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
• PubChem CID: 58253416
• Molecular Formula: C25H31FN4O2
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.24
• IUPAC Name: (2S)-1-[(2S)-3-[(1R,4R)-5-[(S)-cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
• SMILES: C[C@@H](CN1C[C@H]2C[C@@H]1C(=O)N2[C@H](c1ccc(F)cc1)C1CCC1)C(=O)N1CCC[C@H]1C#N
• InChI: InChI=1S/C25H31FN4O2/c1-16(24(31)29-11-3-6-20(29)13-27)14-28-15-21-12-22(28)25(32)30(21)23(17-4-2-5-17)18-7-9-19(26)10-8-18/h7-10,16-17,20-23H,2-6,11-12,14-15H2,1H3/t16-,20-,21+,22+,23-/m0/s1
• InChIKey: LLMCSHBSUWODOP-ALZQVUFVSA-N
• XLogP: 3.10
• TPSA: 67.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	3.10
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-[(S)-cyclobutyl-(4-fluorophenyl)methyl]-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-[(S)-cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile (CID 58253416) is (2S)-1-[(2S)-3-[(1R,4R)-5-[(S)-cyclobutyl-(4-fluorophenyl)methyl]-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-[(S)-cyclobutyl-(4-fluorophenyl)methyl]-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-[(S)-cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile is C[C@@H](CN1C[C@H]2C[C@@H]1C(=O)N2[C@H](c1ccc(F)cc1)C1CCC1)C(=O)N1CCC[C@H]1C#N.

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

The InChIKey is LLMCSHBSUWODOP-ALZQVUFVSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-16(24(31)29-11-3-6-20(29)13-27)14-28-15-21-12-22(28)25(32)30(21)23(17-4-2-5-17)18-7-9-19(26)10-8-18/h7-10,16-17,20-23H,2-6,11-12,14-15H2,1H3/t16-,20-,21+,22+,23-/m0/s1.

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

(2S)-1-[(2S)-3-[(1R,4R)-5-[(S)-cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 438.55 g/mol, XLogP of 3.10, 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-[(S)-cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 58253416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).