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

C26H33FN4O2 — CID 70642197

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

(2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclohexyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile (PubChem CID 70642197) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclohexyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclohexyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
• PubChem CID: 70642197
• Molecular Formula: C26H33FN4O2
• Molecular Weight: 452.57 g/mol
• Exact Mass: 452.26
• IUPAC Name: (2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclohexyl]-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)N2C1(c2ccc(F)cc2)CCCCC1)C(=O)N1CCC[C@H]1C#N
• InChI: InChI=1S/C26H33FN4O2/c1-18(24(32)30-13-5-6-21(30)15-28)16-29-17-22-14-23(29)25(33)31(22)26(11-3-2-4-12-26)19-7-9-20(27)10-8-19/h7-10,18,21-23H,2-6,11-14,16-17H2,1H3/t18-,21-,22-,23-/m0/s1
• InChIKey: QRFUHDPKGYMFBU-QGQQZZQASA-N
• XLogP: 3.42
• TPSA: 67.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.57
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclohexyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile (CID 70642197) is (2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclohexyl]-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-[(1S,4S)-5-[1-(4-fluorophenyl)cyclohexyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for (2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclohexyl]-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)N2C1(c2ccc(F)cc2)CCCCC1)C(=O)N1CCC[C@H]1C#N.

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

The InChIKey is QRFUHDPKGYMFBU-QGQQZZQASA-N. The full InChI is InChI=1S/C26H33FN4O2/c1-18(24(32)30-13-5-6-21(30)15-28)16-29-17-22-14-23(29)25(33)31(22)26(11-3-2-4-12-26)19-7-9-20(27)10-8-19/h7-10,18,21-23H,2-6,11-14,16-17H2,1H3/t18-,21-,22-,23-/m0/s1.

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

(2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclohexyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 452.57 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclohexyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70642197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).