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

C21H26FN5O2 — CID 70646700

IUPAC1-[2-amino-3-[5-[(1S)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESC[C@@H](c1ccccc1F)N1C(=O)C2CC1CN2CC(N)C(=O)N1CCCC1C#N
InChIInChI=1S/C21H26FN5O2/c1-13(16-6-2-3-7-17(16)22)27-15-9-19(21(27)29)25(11-15)12-18(24)20(28)26-8-4-5-14(26)10-23/h2-3,6-7,13-15,18-19H,4-5,8-9,11-12,24H2,1H3/t13-,14?,15?,18?,19?/m0/s1
InChIKeyBWZILVKWSVYHOV-LTFFKMIWSA-N
MW399.47 g/mol
LogP1.01
Rot. Bonds5

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

1-[2-amino-3-[5-[(1S)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 70646700) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-[2-amino-3-[5-[(1S)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-amino-3-[5-[(1S)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
PubChem CID70646700
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name1-[2-amino-3-[5-[(1S)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESC[C@@H](c1ccccc1F)N1C(=O)C2CC1CN2CC(N)C(=O)N1CCCC1C#N
InChIInChI=1S/C21H26FN5O2/c1-13(16-6-2-3-7-17(16)22)27-15-9-19(21(27)29)25(11-15)12-18(24)20(28)26-8-4-5-14(26)10-23/h2-3,6-7,13-15,18-19H,4-5,8-9,11-12,24H2,1H3/t13-,14?,15?,18?,19?/m0/s1
InChIKeyBWZILVKWSVYHOV-LTFFKMIWSA-N
XLogP1.01
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-[5-[(1S)-1-(2-fluorophenyl)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-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (CID 70646700) is 1-[2-amino-3-[5-[(1S)-1-(2-fluorophenyl)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-(2-fluorophenyl)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-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is C[C@@H](c1ccccc1F)N1C(=O)C2CC1CN2CC(N)C(=O)N1CCCC1C#N.
What is the InChIKey of 1-[2-amino-3-[5-[(1S)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is BWZILVKWSVYHOV-LTFFKMIWSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-13(16-6-2-3-7-17(16)22)27-15-9-19(21(27)29)25(11-15)12-18(24)20(28)26-8-4-5-14(26)10-23/h2-3,6-7,13-15,18-19H,4-5,8-9,11-12,24H2,1H3/t13-,14?,15?,18?,19?/m0/s1.
What are the key properties of 1-[2-amino-3-[5-[(1S)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
1-[2-amino-3-[5-[(1S)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 399.47 g/mol, XLogP of 1.01, 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-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70646700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).