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

C21H25FN4O2 — CID 58253162

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

(2S)-1-[3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile (PubChem CID 58253162) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is (2S)-1-[3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-1-[3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
• PubChem CID: 58253162
• Molecular Formula: C21H25FN4O2
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.20
• IUPAC Name: (2S)-1-[3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
• SMILES: CC(CN1C[C@H]2C[C@@H]1C(=O)N2Cc1cccc(F)c1)C(=O)N1CCC[C@H]1C#N
• InChI: InChI=1S/C21H25FN4O2/c1-14(20(27)25-7-3-6-17(25)10-23)11-24-13-18-9-19(24)21(28)26(18)12-15-4-2-5-16(22)8-15/h2,4-5,8,14,17-19H,3,6-7,9,11-13H2,1H3/t14?,17-,18+,19+/m0/s1
• InChIKey: APTGBQFBSIWSKW-BEFDXSJISA-N
• XLogP: 1.76
• TPSA: 67.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile (CID 58253162) is (2S)-1-[3-[(1R,4R)-5-[(3-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-[3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for (2S)-1-[3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile is CC(CN1C[C@H]2C[C@@H]1C(=O)N2Cc1cccc(F)c1)C(=O)N1CCC[C@H]1C#N.

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

The InChIKey is APTGBQFBSIWSKW-BEFDXSJISA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-14(20(27)25-7-3-6-17(25)10-23)11-24-13-18-9-19(24)21(28)26(18)12-15-4-2-5-16(22)8-15/h2,4-5,8,14,17-19H,3,6-7,9,11-13H2,1H3/t14?,17-,18+,19+/m0/s1.

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

(2S)-1-[3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 384.46 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 58253162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).