4-[[5-[[[(3S)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C21H20N6O — CID 11824866

IUPAC4-[[5-[[[(3S)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3ccccn3)C2=O)cc1
InChIInChI=1S/C21H20N6O/c22-11-16-4-6-17(7-5-16)14-26-15-23-12-18(26)13-25-19-8-10-27(21(19)28)20-3-1-2-9-24-20/h1-7,9,12,15,19,25H,8,10,13-14H2/t19-/m0/s1
InChIKeySXHQWPNCWHXRFZ-IBGZPJMESA-N
MW372.43 g/mol
LogP2.09
Rot. Bonds6

About 4-[[5-[[[(3S)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[[(3S)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 11824866) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[[5-[[[(3S)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(3S)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID11824866
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name4-[[5-[[[(3S)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3ccccn3)C2=O)cc1
InChIInChI=1S/C21H20N6O/c22-11-16-4-6-17(7-5-16)14-26-15-23-12-18(26)13-25-19-8-10-27(21(19)28)20-3-1-2-9-24-20/h1-7,9,12,15,19,25H,8,10,13-14H2/t19-/m0/s1
InChIKeySXHQWPNCWHXRFZ-IBGZPJMESA-N
XLogP2.09
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3S)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[(3S)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 11824866) is 4-[[5-[[[(3S)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[(3S)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[(3S)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3ccccn3)C2=O)cc1.
What is the InChIKey of 4-[[5-[[[(3S)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is SXHQWPNCWHXRFZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N6O/c22-11-16-4-6-17(7-5-16)14-26-15-23-12-18(26)13-25-19-8-10-27(21(19)28)20-3-1-2-9-24-20/h1-7,9,12,15,19,25H,8,10,13-14H2/t19-/m0/s1.
What are the key properties of 4-[[5-[[[(3S)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[(3S)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 372.43 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3S)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11824866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).