1-[2-amino-3-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile

C21H25F2N5O2 — CID 70322325

About 1-[2-amino-3-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile

1-[2-amino-3-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 70322325) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 1-[2-amino-3-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-amino-3-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
• PubChem CID: 70322325
• Molecular Formula: C21H25F2N5O2
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.20
• IUPAC Name: 1-[2-amino-3-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
• SMILES: C[C@@H](c1cc(F)cc(F)c1)N1C(=O)C2CC1CN2CC(N)C(=O)N1CCCC1C#N
• InChI: InChI=1S/C21H25F2N5O2/c1-12(13-5-14(22)7-15(23)6-13)28-17-8-19(21(28)30)26(10-17)11-18(25)20(29)27-4-2-3-16(27)9-24/h5-7,12,16-19H,2-4,8,10-11,25H2,1H3/t12-,16?,17?,18?,19?/m0/s1
• InChIKey: FZWSIFXBLJIYHL-UPSGHBALSA-N
• XLogP: 1.15
• TPSA: 93.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?

The IUPAC name of 1-[2-amino-3-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (CID 70322325) is 1-[2-amino-3-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for 1-[2-amino-3-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for 1-[2-amino-3-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is C[C@@H](c1cc(F)cc(F)c1)N1C(=O)C2CC1CN2CC(N)C(=O)N1CCCC1C#N.

What is the InChIKey of 1-[2-amino-3-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?

The InChIKey is FZWSIFXBLJIYHL-UPSGHBALSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c1-12(13-5-14(22)7-15(23)6-13)28-17-8-19(21(28)30)26(10-17)11-18(25)20(29)27-4-2-3-16(27)9-24/h5-7,12,16-19H,2-4,8,10-11,25H2,1H3/t12-,16?,17?,18?,19?/m0/s1.

What are the key properties of 1-[2-amino-3-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?

1-[2-amino-3-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 417.46 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-3-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70322325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).