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

C24H30FN5O2 — CID 71000281

IUPAC1-[2-amino-3-[(1S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)C(N)CN1CC2C[C@H]1C(=O)N2C(c1ccc(F)cc1)C1CCC1
InChIInChI=1S/C24H30FN5O2/c25-17-8-6-16(7-9-17)22(15-3-1-4-15)30-19-11-21(24(30)32)28(13-19)14-20(27)23(31)29-10-2-5-18(29)12-26/h6-9,15,18-22H,1-5,10-11,13-14,27H2/t18?,19?,20?,21-,22?/m0/s1
InChIKeyDPGAUDUNWBAHQC-DLBGWFIVSA-N
MW439.54 g/mol
LogP1.79
Rot. Bonds6

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

1-[2-amino-3-[(1S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 71000281) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[2-amino-3-[(1S)-5-[cyclobutyl-(4-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)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
PubChem CID71000281
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC Name1-[2-amino-3-[(1S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)C(N)CN1CC2C[C@H]1C(=O)N2C(c1ccc(F)cc1)C1CCC1
InChIInChI=1S/C24H30FN5O2/c25-17-8-6-16(7-9-17)22(15-3-1-4-15)30-19-11-21(24(30)32)28(13-19)14-20(27)23(31)29-10-2-5-18(29)12-26/h6-9,15,18-22H,1-5,10-11,13-14,27H2/t18?,19?,20?,21-,22?/m0/s1
InChIKeyDPGAUDUNWBAHQC-DLBGWFIVSA-N
XLogP1.79
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-[(1S)-5-[cyclobutyl-(4-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)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (CID 71000281) is 1-[2-amino-3-[(1S)-5-[cyclobutyl-(4-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)-5-[cyclobutyl-(4-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)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)C(N)CN1CC2C[C@H]1C(=O)N2C(c1ccc(F)cc1)C1CCC1.
What is the InChIKey of 1-[2-amino-3-[(1S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is DPGAUDUNWBAHQC-DLBGWFIVSA-N. The full InChI is InChI=1S/C24H30FN5O2/c25-17-8-6-16(7-9-17)22(15-3-1-4-15)30-19-11-21(24(30)32)28(13-19)14-20(27)23(31)29-10-2-5-18(29)12-26/h6-9,15,18-22H,1-5,10-11,13-14,27H2/t18?,19?,20?,21-,22?/m0/s1.
What are the key properties of 1-[2-amino-3-[(1S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
1-[2-amino-3-[(1S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 439.54 g/mol, XLogP of 1.79, 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-[(1S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 71000281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).