1-[3-amino-4-[5-[1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-1-en-2-yl]pyrrolidine-2-carbonitrile

C22H28FN5O — CID 70323001

IUPAC1-[3-amino-4-[5-[1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-1-en-2-yl]pyrrolidine-2-carbonitrile
SMILESC=C(C(N)CN1CC2CC1C(=O)N2C(C)c1cccc(F)c1)N1CCCC1C#N
InChIInChI=1S/C22H28FN5O/c1-14(16-5-3-6-17(23)9-16)28-19-10-21(22(28)29)26(12-19)13-20(25)15(2)27-8-4-7-18(27)11-24/h3,5-6,9,14,18-21H,2,4,7-8,10,12-13,25H2,1H3
InChIKeyXIEWVLWVZBESNL-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.00
Rot. Bonds6

About 1-[3-amino-4-[5-[1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-1-en-2-yl]pyrrolidine-2-carbonitrile

1-[3-amino-4-[5-[1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-1-en-2-yl]pyrrolidine-2-carbonitrile (PubChem CID 70323001) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[3-amino-4-[5-[1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-1-en-2-yl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[3-amino-4-[5-[1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-1-en-2-yl]pyrrolidine-2-carbonitrile
PubChem CID70323001
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name1-[3-amino-4-[5-[1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-1-en-2-yl]pyrrolidine-2-carbonitrile
SMILESC=C(C(N)CN1CC2CC1C(=O)N2C(C)c1cccc(F)c1)N1CCCC1C#N
InChIInChI=1S/C22H28FN5O/c1-14(16-5-3-6-17(23)9-16)28-19-10-21(22(28)29)26(12-19)13-20(25)15(2)27-8-4-7-18(27)11-24/h3,5-6,9,14,18-21H,2,4,7-8,10,12-13,25H2,1H3
InChIKeyXIEWVLWVZBESNL-UHFFFAOYSA-N
XLogP2.00
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-amino-4-[5-[1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-1-en-2-yl]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

Related Compounds

(2S)-1-[(2S)-3-[(1R)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
CID 58253439
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
3-[1-[(1S,4S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 71000366
1-[2-amino-3-[(4S)-6-oxo-5-[1-(3-sulfanylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 70646710
3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide
CID 70642930
(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70998027
(2S)-1-[(2S)-2-amino-3-[(4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 163952723
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
4-[1-[(4S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 71000362
(2S)-1-[(2S)-2-amino-3-[(1S,4S)-5-(3-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 70643126
(3S,5S)-2-[(2S)-3-[(1S)-5-[(1S)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70642129
(1R,4R)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1S)-1-[4-(sulfinoamino)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane
CID 58253858

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-[5-[1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-1-en-2-yl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[3-amino-4-[5-[1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-1-en-2-yl]pyrrolidine-2-carbonitrile (CID 70323001) is 1-[3-amino-4-[5-[1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-1-en-2-yl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[3-amino-4-[5-[1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-1-en-2-yl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[3-amino-4-[5-[1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-1-en-2-yl]pyrrolidine-2-carbonitrile is C=C(C(N)CN1CC2CC1C(=O)N2C(C)c1cccc(F)c1)N1CCCC1C#N.
What is the InChIKey of 1-[3-amino-4-[5-[1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-1-en-2-yl]pyrrolidine-2-carbonitrile?
The InChIKey is XIEWVLWVZBESNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O/c1-14(16-5-3-6-17(23)9-16)28-19-10-21(22(28)29)26(12-19)13-20(25)15(2)27-8-4-7-18(27)11-24/h3,5-6,9,14,18-21H,2,4,7-8,10,12-13,25H2,1H3.
What are the key properties of 1-[3-amino-4-[5-[1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-1-en-2-yl]pyrrolidine-2-carbonitrile?
1-[3-amino-4-[5-[1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-1-en-2-yl]pyrrolidine-2-carbonitrile has a molecular weight of 397.50 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-[5-[1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-1-en-2-yl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70323001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).