4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile

C24H25ClN6O — CID 142048953

IUPAC4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile
SMILESCNc1cc(Cn2cncc2CN[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)ccc1C#N
InChIInChI=1S/C24H25ClN6O/c1-27-23-10-18(5-6-19(23)11-26)15-31-16-28-12-21(31)13-29-22-7-8-30(24(22)32)14-17-3-2-4-20(25)9-17/h2-6,9-10,12,16,22,27,29H,7-8,13-15H2,1H3/t22-/m0/s1
InChIKeyFVZGTDDZBJVWMR-QFIPXVFZSA-N
MW448.96 g/mol
LogP3.39
Rot. Bonds8

About 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile

4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile (PubChem CID 142048953) has the molecular formula C24H25ClN6O and a molecular weight of 448.96 g/mol. Its IUPAC name is 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile
PubChem CID142048953
Molecular FormulaC24H25ClN6O
Molecular Weight448.96 g/mol
Exact Mass448.18
IUPAC Name4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile
SMILESCNc1cc(Cn2cncc2CN[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)ccc1C#N
InChIInChI=1S/C24H25ClN6O/c1-27-23-10-18(5-6-19(23)11-26)15-31-16-28-12-21(31)13-29-22-7-8-30(24(22)32)14-17-3-2-4-20(25)9-17/h2-6,9-10,12,16,22,27,29H,7-8,13-15H2,1H3/t22-/m0/s1
InChIKeyFVZGTDDZBJVWMR-QFIPXVFZSA-N
XLogP3.39
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048839
4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(3-phenylpropoxy)benzonitrile;hydrochloride
CID 70232622
3-[[3-[[4-(2,2-dimethylpropyl)phenyl]methyl]imidazol-4-yl]methylamino]-1-[(3-methylphenyl)methyl]pyrrolidin-2-one
CID 91019761
4-[[5-[2-[[(3R)-1-benzyl-2-oxopyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 10960344
N-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]cyclopropanamine
CID 66151383
4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-oxoethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 85302037
(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one
CID 59905985
4-[[5-[[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048968
4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56680199
3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 70084864
1-[(4-fluorophenyl)methyl]-3-[(3-methylimidazol-4-yl)methylamino]pyrrolidin-2-one
CID 122145629
2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11059335

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile?
The IUPAC name of 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile (CID 142048953) is 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile.
What is the SMILES notation for 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile?
The canonical SMILES for 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile is CNc1cc(Cn2cncc2CN[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)ccc1C#N.
What is the InChIKey of 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile?
The InChIKey is FVZGTDDZBJVWMR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25ClN6O/c1-27-23-10-18(5-6-19(23)11-26)15-31-16-28-12-21(31)13-29-22-7-8-30(24(22)32)14-17-3-2-4-20(25)9-17/h2-6,9-10,12,16,22,27,29H,7-8,13-15H2,1H3/t22-/m0/s1.
What are the key properties of 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile?
4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile has a molecular weight of 448.96 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile is sourced from PubChem (CID 142048953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).