4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C23H23N5O — CID 11025461

IUPAC4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C23H23N5O/c24-12-18-6-8-19(9-7-18)15-28-17-25-13-22(28)14-26-21-10-11-27(16-21)23(29)20-4-2-1-3-5-20/h1-9,13,17,21,26H,10-11,14-16H2/t21-/m0/s1
InChIKeyLEBZYXLCZCFGKK-NRFANRHFSA-N
MW385.47 g/mol
LogP2.81
Rot. Bonds6

About 4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 11025461) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID11025461
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C23H23N5O/c24-12-18-6-8-19(9-7-18)15-28-17-25-13-22(28)14-26-21-10-11-27(16-21)23(29)20-4-2-1-3-5-20/h1-9,13,17,21,26H,10-11,14-16H2/t21-/m0/s1
InChIKeyLEBZYXLCZCFGKK-NRFANRHFSA-N
XLogP2.81
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-{[5-({[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino}methyl)-1H-imidazol-1-yl]methyl}benzonitrile
CID 9845018
4-{5-[(4-Benzoyl-phenylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9952441
N-[2-(1H-imidazol-5-yl)ethyl]-4-phenylbenzamide
CID 7694012
1-[(2R)-3-(4-cyanophenyl)-2-{[(1-methyl-1H-imidazol-5-yl)methyl]amino}propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 23647734
1-[(2S)-3-(4-cyanophenyl)-2-{[(1-methyl-1H-imidazol-5-yl)methyl]amino}propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 23647735
N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide
CID 134369552
((S)-3-(cyclopropylamino)pyrrolidin-1-yl)(4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)methanone
CID 44562737
N-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide
CID 155538806
N-[3-(1H-imidazol-1-yl)propyl][1,1'-biphenyl]-4-carboxamide
CID 3433998
4-{5-[(2-Oxo-1-pyridin-3-yl-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9799609
(S)-4-((5-(((1-benzyl-2-oxopyrrolidin-3-yl)(3-phenylpropyl)amino)methyl)-1H-imidazol-1-yl)methyl)benzonitrile
CID 9806118
4-(5-{[[1-(3-Chloro-benzyl)-2-oxo-pyrrolidin-3-yl]-(2-piperazin-1-yl-ethyl)-amino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 9807068

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 11025461) is 4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3ccccc3)C2)cc1.
What is the InChIKey of 4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is LEBZYXLCZCFGKK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N5O/c24-12-18-6-8-19(9-7-18)15-28-17-25-13-22(28)14-26-21-10-11-27(16-21)23(29)20-4-2-1-3-5-20/h1-9,13,17,21,26H,10-11,14-16H2/t21-/m0/s1.
What are the key properties of 4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 385.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11025461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).