4-[3-fluoro-1-[5-[2-(isocyanomethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile

C25H22FN5O — CID 123559143

IUPAC4-[3-fluoro-1-[5-[2-(isocyanomethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
SMILES[C-]#[N+]Cc1nc(-c2cc(C(=O)N3CC(F)(c4ccc(C#N)cc4)C3)c(C)cc2C)c(C)[nH]1
InChIInChI=1S/C25H22FN5O/c1-15-9-16(2)21(10-20(15)23-17(3)29-22(30-23)12-28-4)24(32)31-13-25(26,14-31)19-7-5-18(11-27)6-8-19/h5-10H,12-14H2,1-3H3,(H,29,30)
InChIKeyPXHMZVPMTZSKRE-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.61
Rot. Bonds4

About 4-[3-fluoro-1-[5-[2-(isocyanomethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile

4-[3-fluoro-1-[5-[2-(isocyanomethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile (PubChem CID 123559143) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[3-fluoro-1-[5-[2-(isocyanomethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-fluoro-1-[5-[2-(isocyanomethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
PubChem CID123559143
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC Name4-[3-fluoro-1-[5-[2-(isocyanomethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
SMILES[C-]#[N+]Cc1nc(-c2cc(C(=O)N3CC(F)(c4ccc(C#N)cc4)C3)c(C)cc2C)c(C)[nH]1
InChIInChI=1S/C25H22FN5O/c1-15-9-16(2)21(10-20(15)23-17(3)29-22(30-23)12-28-4)24(32)31-13-25(26,14-31)19-7-5-18(11-27)6-8-19/h5-10H,12-14H2,1-3H3,(H,29,30)
InChIKeyPXHMZVPMTZSKRE-UHFFFAOYSA-N
XLogP4.61
TPSA77.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile
CID 90066721
4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane
CID 144872548
4-[1-[4-cyclobutyl-5-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile
CID 90030228
4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 134513259
4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 134513333
chloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 158946453
4-[2-[4-cyclobutyl-5-[5-iodo-2-(methoxymethyl)-1H-imidazol-4-yl]-2-methylbenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]benzonitrile
CID 178075929
(Z)-3-amino-3-[5-[3-(4-cyanophenyl)-3-fluoroazetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidoyl chloride
CID 138717606
5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile
CID 90033569
6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide
CID 121276337
4-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 175864137
5-amino-2-ethyl-4-methylbenzoic acid;4-[1-(5-amino-2-ethyl-4-methylbenzoyl)-4-fluoropiperidin-4-yl]benzonitrile;4-(4-fluoropiperidin-4-yl)benzonitrile;methane
CID 161393599

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-1-[5-[2-(isocyanomethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[3-fluoro-1-[5-[2-(isocyanomethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile (CID 123559143) is 4-[3-fluoro-1-[5-[2-(isocyanomethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[3-fluoro-1-[5-[2-(isocyanomethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[3-fluoro-1-[5-[2-(isocyanomethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile is [C-]#[N+]Cc1nc(-c2cc(C(=O)N3CC(F)(c4ccc(C#N)cc4)C3)c(C)cc2C)c(C)[nH]1.
What is the InChIKey of 4-[3-fluoro-1-[5-[2-(isocyanomethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile?
The InChIKey is PXHMZVPMTZSKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-15-9-16(2)21(10-20(15)23-17(3)29-22(30-23)12-28-4)24(32)31-13-25(26,14-31)19-7-5-18(11-27)6-8-19/h5-10H,12-14H2,1-3H3,(H,29,30).
What are the key properties of 4-[3-fluoro-1-[5-[2-(isocyanomethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile?
4-[3-fluoro-1-[5-[2-(isocyanomethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile has a molecular weight of 427.48 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-1-[5-[2-(isocyanomethyl)-5-methyl-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 123559143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).