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

C20H24FN5O2 — CID 70320692

IUPAC1-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)C(N)CN1C[C@@H]2C[C@H]1C(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C20H24FN5O2/c21-14-4-1-3-13(7-14)10-26-16-8-18(20(26)28)24(11-16)12-17(23)19(27)25-6-2-5-15(25)9-22/h1,3-4,7,15-18H,2,5-6,8,10-12,23H2/t15?,16-,17?,18-/m0/s1
InChIKeyKHGZEGPHASWQKR-IKJBURDNSA-N
MW385.44 g/mol
LogP0.45
Rot. Bonds5

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

1-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 70320692) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
PubChem CID70320692
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name1-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)C(N)CN1C[C@@H]2C[C@H]1C(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C20H24FN5O2/c21-14-4-1-3-13(7-14)10-26-16-8-18(20(26)28)24(11-16)12-17(23)19(27)25-6-2-5-15(25)9-22/h1,3-4,7,15-18H,2,5-6,8,10-12,23H2/t15?,16-,17?,18-/m0/s1
InChIKeyKHGZEGPHASWQKR-IKJBURDNSA-N
XLogP0.45
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (CID 70320692) is 1-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-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-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)C(N)CN1C[C@@H]2C[C@H]1C(=O)N2Cc1cccc(F)c1.
What is the InChIKey of 1-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is KHGZEGPHASWQKR-IKJBURDNSA-N. The full InChI is InChI=1S/C20H24FN5O2/c21-14-4-1-3-13(7-14)10-26-16-8-18(20(26)28)24(11-16)12-17(23)19(27)25-6-2-5-15(25)9-22/h1,3-4,7,15-18H,2,5-6,8,10-12,23H2/t15?,16-,17?,18-/m0/s1.
What are the key properties of 1-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
1-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 385.44 g/mol, XLogP of 0.45, 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-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70320692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).