(2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-(3-fluorophenyl)sulfonyl-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile

C19H22FN5O4S — CID 11978097

About (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-(3-fluorophenyl)sulfonyl-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-(3-fluorophenyl)sulfonyl-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 11978097) has the molecular formula C19H22FN5O4S and a molecular weight of 435.48 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-(3-fluorophenyl)sulfonyl-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-(3-fluorophenyl)sulfonyl-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
• PubChem CID: 11978097
• Molecular Formula: C19H22FN5O4S
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.14
• IUPAC Name: (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-(3-fluorophenyl)sulfonyl-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
• SMILES: N#C[C@@H]1CCCN1C(=O)[C@@H](N)CN1C(=O)[C@H]2C[C@@H]1CN2S(=O)(=O)c1cccc(F)c1
• InChI: InChI=1S/C19H22FN5O4S/c20-12-3-1-5-15(7-12)30(28,29)25-10-14-8-17(25)19(27)24(14)11-16(22)18(26)23-6-2-4-13(23)9-21/h1,3,5,7,13-14,16-17H,2,4,6,8,10-11,22H2/t13-,14+,16-,17+/m0/s1
• InChIKey: FCMLNRFKIXVGKM-HDEZJCGLSA-N
• XLogP: -0.36
• TPSA: 127.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-(3-fluorophenyl)sulfonyl-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (CID 11978097) is (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-(3-fluorophenyl)sulfonyl-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile.

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

The canonical SMILES for (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-(3-fluorophenyl)sulfonyl-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)CN1C(=O)[C@H]2C[C@@H]1CN2S(=O)(=O)c1cccc(F)c1.

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

The InChIKey is FCMLNRFKIXVGKM-HDEZJCGLSA-N. The full InChI is InChI=1S/C19H22FN5O4S/c20-12-3-1-5-15(7-12)30(28,29)25-10-14-8-17(25)19(27)24(14)11-16(22)18(26)23-6-2-4-13(23)9-21/h1,3,5,7,13-14,16-17H,2,4,6,8,10-11,22H2/t13-,14+,16-,17+/m0/s1.

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

(2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-(3-fluorophenyl)sulfonyl-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 435.48 g/mol, XLogP of -0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-(3-fluorophenyl)sulfonyl-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11978097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).