4-[[5-[(4-chloro-N-(2-oxopyrrolidin-3-yl)anilino)methyl]-1H-imidazol-2-yl]methyl]benzonitrile

C22H20ClN5O — CID 70230808

IUPAC4-[[5-[(4-chloro-N-(2-oxopyrrolidin-3-yl)anilino)methyl]-1H-imidazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2ncc(CN(c3ccc(Cl)cc3)C3CCNC3=O)[nH]2)cc1
InChIInChI=1S/C22H20ClN5O/c23-17-5-7-19(8-6-17)28(20-9-10-25-22(20)29)14-18-13-26-21(27-18)11-15-1-3-16(12-24)4-2-15/h1-8,13,20H,9-11,14H2,(H,25,29)(H,26,27)
InChIKeyPFLUDBJEVSPLSJ-UHFFFAOYSA-N
MW405.89 g/mol
LogP3.42
Rot. Bonds6

About 4-[[5-[(4-chloro-N-(2-oxopyrrolidin-3-yl)anilino)methyl]-1H-imidazol-2-yl]methyl]benzonitrile

4-[[5-[(4-chloro-N-(2-oxopyrrolidin-3-yl)anilino)methyl]-1H-imidazol-2-yl]methyl]benzonitrile (PubChem CID 70230808) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 4-[[5-[(4-chloro-N-(2-oxopyrrolidin-3-yl)anilino)methyl]-1H-imidazol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(4-chloro-N-(2-oxopyrrolidin-3-yl)anilino)methyl]-1H-imidazol-2-yl]methyl]benzonitrile
PubChem CID70230808
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name4-[[5-[(4-chloro-N-(2-oxopyrrolidin-3-yl)anilino)methyl]-1H-imidazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2ncc(CN(c3ccc(Cl)cc3)C3CCNC3=O)[nH]2)cc1
InChIInChI=1S/C22H20ClN5O/c23-17-5-7-19(8-6-17)28(20-9-10-25-22(20)29)14-18-13-26-21(27-18)11-15-1-3-16(12-24)4-2-15/h1-8,13,20H,9-11,14H2,(H,25,29)(H,26,27)
InChIKeyPFLUDBJEVSPLSJ-UHFFFAOYSA-N
XLogP3.42
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-chloro-N-(2-oxopyrrolidin-3-yl)anilino)methyl]-1H-imidazol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[(4-chloro-N-(2-oxopyrrolidin-3-yl)anilino)methyl]-1H-imidazol-2-yl]methyl]benzonitrile (CID 70230808) is 4-[[5-[(4-chloro-N-(2-oxopyrrolidin-3-yl)anilino)methyl]-1H-imidazol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[(4-chloro-N-(2-oxopyrrolidin-3-yl)anilino)methyl]-1H-imidazol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[(4-chloro-N-(2-oxopyrrolidin-3-yl)anilino)methyl]-1H-imidazol-2-yl]methyl]benzonitrile is N#Cc1ccc(Cc2ncc(CN(c3ccc(Cl)cc3)C3CCNC3=O)[nH]2)cc1.
What is the InChIKey of 4-[[5-[(4-chloro-N-(2-oxopyrrolidin-3-yl)anilino)methyl]-1H-imidazol-2-yl]methyl]benzonitrile?
The InChIKey is PFLUDBJEVSPLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c23-17-5-7-19(8-6-17)28(20-9-10-25-22(20)29)14-18-13-26-21(27-18)11-15-1-3-16(12-24)4-2-15/h1-8,13,20H,9-11,14H2,(H,25,29)(H,26,27).
What are the key properties of 4-[[5-[(4-chloro-N-(2-oxopyrrolidin-3-yl)anilino)methyl]-1H-imidazol-2-yl]methyl]benzonitrile?
4-[[5-[(4-chloro-N-(2-oxopyrrolidin-3-yl)anilino)methyl]-1H-imidazol-2-yl]methyl]benzonitrile has a molecular weight of 405.89 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-chloro-N-(2-oxopyrrolidin-3-yl)anilino)methyl]-1H-imidazol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 70230808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).