3-[2-amino-1-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4-(4-fluorophenyl)-5-oxoimidazol-4-yl]benzonitrile

C32H24FN5O2 — CID 135155903

IUPAC3-[2-amino-1-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4-(4-fluorophenyl)-5-oxoimidazol-4-yl]benzonitrile
SMILESN#Cc1cccc(C2(c3ccc(F)cc3)N=C(N)N(Cc3cccc(C(=O)N4Cc5ccccc5C4)c3)C2=O)c1
InChIInChI=1S/C32H24FN5O2/c33-28-13-11-26(12-14-28)32(27-10-4-5-21(16-27)17-34)30(40)38(31(35)36-32)18-22-6-3-9-23(15-22)29(39)37-19-24-7-1-2-8-25(24)20-37/h1-16H,18-20H2,(H2,35,36)
InChIKeyQYSTZEYPUIZODT-UHFFFAOYSA-N
MW529.58 g/mol
LogP4.45
Rot. Bonds5

About 3-[2-amino-1-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4-(4-fluorophenyl)-5-oxoimidazol-4-yl]benzonitrile

3-[2-amino-1-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4-(4-fluorophenyl)-5-oxoimidazol-4-yl]benzonitrile (PubChem CID 135155903) has the molecular formula C32H24FN5O2 and a molecular weight of 529.58 g/mol. Its IUPAC name is 3-[2-amino-1-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4-(4-fluorophenyl)-5-oxoimidazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-amino-1-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4-(4-fluorophenyl)-5-oxoimidazol-4-yl]benzonitrile
PubChem CID135155903
Molecular FormulaC32H24FN5O2
Molecular Weight529.58 g/mol
Exact Mass529.19
IUPAC Name3-[2-amino-1-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4-(4-fluorophenyl)-5-oxoimidazol-4-yl]benzonitrile
SMILESN#Cc1cccc(C2(c3ccc(F)cc3)N=C(N)N(Cc3cccc(C(=O)N4Cc5ccccc5C4)c3)C2=O)c1
InChIInChI=1S/C32H24FN5O2/c33-28-13-11-26(12-14-28)32(27-10-4-5-21(16-27)17-34)30(40)38(31(35)36-32)18-22-6-3-9-23(15-22)29(39)37-19-24-7-1-2-8-25(24)20-37/h1-16H,18-20H2,(H2,35,36)
InChIKeyQYSTZEYPUIZODT-UHFFFAOYSA-N
XLogP4.45
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[[3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one
CID 135155854
3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile
CID 59387179
methyl N-[6-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate
CID 135181550
2-amino-3-[[4-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)thiophen-2-yl]methyl]-5,5-diphenylimidazol-4-one
CID 135155720
3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 135154313
4-[5-[[2-amino-4-[3-[[1-[[4-chloro-3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4,4-bis(4-fluorophenyl)-5-oxoimidazol-2-yl]amino]phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]-2-chlorobenzoyl]-1-methylpiperazin-2-one
CID 135181660
2-amino-5,5-bis(4-chlorophenyl)-3-[[3-(1,3-dihydroisoindole-2-carbonyl)-4-methoxyphenyl]methyl]imidazol-4-one
CID 135155815
2-amino-3-[(3-hydroxyphenyl)methyl]-5,5-diphenylimidazol-4-one
CID 145460426
2-amino-3-[[3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-5,5-diphenylimidazol-4-one
CID 135155719
ethyl 1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 59387416
3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-butan-2-ylbenzamide
CID 59387294
[1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-5-fluorobenzoyl]piperidin-4-yl]carbamic acid
CID 146421485

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4-(4-fluorophenyl)-5-oxoimidazol-4-yl]benzonitrile?
The IUPAC name of 3-[2-amino-1-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4-(4-fluorophenyl)-5-oxoimidazol-4-yl]benzonitrile (CID 135155903) is 3-[2-amino-1-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4-(4-fluorophenyl)-5-oxoimidazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-amino-1-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4-(4-fluorophenyl)-5-oxoimidazol-4-yl]benzonitrile?
The canonical SMILES for 3-[2-amino-1-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4-(4-fluorophenyl)-5-oxoimidazol-4-yl]benzonitrile is N#Cc1cccc(C2(c3ccc(F)cc3)N=C(N)N(Cc3cccc(C(=O)N4Cc5ccccc5C4)c3)C2=O)c1.
What is the InChIKey of 3-[2-amino-1-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4-(4-fluorophenyl)-5-oxoimidazol-4-yl]benzonitrile?
The InChIKey is QYSTZEYPUIZODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24FN5O2/c33-28-13-11-26(12-14-28)32(27-10-4-5-21(16-27)17-34)30(40)38(31(35)36-32)18-22-6-3-9-23(15-22)29(39)37-19-24-7-1-2-8-25(24)20-37/h1-16H,18-20H2,(H2,35,36).
What are the key properties of 3-[2-amino-1-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4-(4-fluorophenyl)-5-oxoimidazol-4-yl]benzonitrile?
3-[2-amino-1-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4-(4-fluorophenyl)-5-oxoimidazol-4-yl]benzonitrile has a molecular weight of 529.58 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4-(4-fluorophenyl)-5-oxoimidazol-4-yl]benzonitrile is sourced from PubChem (CID 135155903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).