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

C23H22ClN5O — CID 10895064

IUPAC4-[[5-[[[(3S)-1-(3-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C23H22ClN5O/c24-20-3-1-2-19(10-20)23(30)28-9-8-21(15-28)27-13-22-12-26-16-29(22)14-18-6-4-17(11-25)5-7-18/h1-7,10,12,16,21,27H,8-9,13-15H2/t21-/m0/s1
InChIKeyMLRDIJRZSJTOLB-NRFANRHFSA-N
MW419.92 g/mol
LogP3.46
Rot. Bonds6

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

4-[[5-[[[(3S)-1-(3-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 10895064) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 4-[[5-[[[(3S)-1-(3-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(3S)-1-(3-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID10895064
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name4-[[5-[[[(3S)-1-(3-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C23H22ClN5O/c24-20-3-1-2-19(10-20)23(30)28-9-8-21(15-28)27-13-22-12-26-16-29(22)14-18-6-4-17(11-25)5-7-18/h1-7,10,12,16,21,27H,8-9,13-15H2/t21-/m0/s1
InChIKeyMLRDIJRZSJTOLB-NRFANRHFSA-N
XLogP3.46
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3S)-1-(3-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[(3S)-1-(3-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 10895064) is 4-[[5-[[[(3S)-1-(3-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[(3S)-1-(3-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[(3S)-1-(3-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccc(Cl)c3)C2)cc1.
What is the InChIKey of 4-[[5-[[[(3S)-1-(3-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is MLRDIJRZSJTOLB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22ClN5O/c24-20-3-1-2-19(10-20)23(30)28-9-8-21(15-28)27-13-22-12-26-16-29(22)14-18-6-4-17(11-25)5-7-18/h1-7,10,12,16,21,27H,8-9,13-15H2/t21-/m0/s1.
What are the key properties of 4-[[5-[[[(3S)-1-(3-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[(3S)-1-(3-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 419.92 g/mol, XLogP of 3.46, 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-(3-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10895064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).