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

C22H28FN5O2 — CID 70646840

IUPAC1-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESCCC(c1ccc(F)cc1)N1C(=O)C2C[C@H]1CN2CC(N)C(=O)N1CCCC1C#N
InChIInChI=1S/C22H28FN5O2/c1-2-19(14-5-7-15(23)8-6-14)28-17-10-20(22(28)30)26(12-17)13-18(25)21(29)27-9-3-4-16(27)11-24/h5-8,16-20H,2-4,9-10,12-13,25H2,1H3/t16?,17-,18?,19?,20?/m0/s1
InChIKeyBUJYYPOSWKUEHA-KPKJJPDCSA-N
MW413.50 g/mol
LogP1.40
Rot. Bonds6

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

1-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 70646840) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
PubChem CID70646840
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Name1-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESCCC(c1ccc(F)cc1)N1C(=O)C2C[C@H]1CN2CC(N)C(=O)N1CCCC1C#N
InChIInChI=1S/C22H28FN5O2/c1-2-19(14-5-7-15(23)8-6-14)28-17-10-20(22(28)30)26(12-17)13-18(25)21(29)27-9-3-4-16(27)11-24/h5-8,16-20H,2-4,9-10,12-13,25H2,1H3/t16?,17-,18?,19?,20?/m0/s1
InChIKeyBUJYYPOSWKUEHA-KPKJJPDCSA-N
XLogP1.40
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)propyl]-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-[(4S)-5-[1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (CID 70646840) is 1-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)propyl]-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-[(4S)-5-[1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is CCC(c1ccc(F)cc1)N1C(=O)C2C[C@H]1CN2CC(N)C(=O)N1CCCC1C#N.
What is the InChIKey of 1-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is BUJYYPOSWKUEHA-KPKJJPDCSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-2-19(14-5-7-15(23)8-6-14)28-17-10-20(22(28)30)26(12-17)13-18(25)21(29)27-9-3-4-16(27)11-24/h5-8,16-20H,2-4,9-10,12-13,25H2,1H3/t16?,17-,18?,19?,20?/m0/s1.
What are the key properties of 1-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
1-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 413.50 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70646840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).