4-[6-fluoro-2-[(2-oxo-1-propan-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile

C21H21FN6O — CID 18334752

IUPAC4-[6-fluoro-2-[(2-oxo-1-propan-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile
SMILESCC(C)n1c(=O)n(Cc2nc3ccc(F)cc3n2CCCC#N)c2cnccc21
InChIInChI=1S/C21H21FN6O/c1-14(2)28-17-7-9-24-12-19(17)27(21(28)29)13-20-25-16-6-5-15(22)11-18(16)26(20)10-4-3-8-23/h5-7,9,11-12,14H,3-4,10,13H2,1-2H3
InChIKeyMPYBQSUESPKXPF-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.62
Rot. Bonds6

About 4-[6-fluoro-2-[(2-oxo-1-propan-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile

4-[6-fluoro-2-[(2-oxo-1-propan-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile (PubChem CID 18334752) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 4-[6-fluoro-2-[(2-oxo-1-propan-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[6-fluoro-2-[(2-oxo-1-propan-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile
PubChem CID18334752
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name4-[6-fluoro-2-[(2-oxo-1-propan-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile
SMILESCC(C)n1c(=O)n(Cc2nc3ccc(F)cc3n2CCCC#N)c2cnccc21
InChIInChI=1S/C21H21FN6O/c1-14(2)28-17-7-9-24-12-19(17)27(21(28)29)13-20-25-16-6-5-15(22)11-18(16)26(20)10-4-3-8-23/h5-7,9,11-12,14H,3-4,10,13H2,1-2H3
InChIKeyMPYBQSUESPKXPF-UHFFFAOYSA-N
XLogP3.62
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate
CID 18334926
N-[4-[[3-[[5-fluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]phenyl]methanesulfonamide
CID 18334914
1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]pyrido[3,4-b]pyrazin-2-one
CID 90307148
2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-1-(6-hydroxyhexyl)benzimidazole-5-carbonitrile
CID 22349293
1-cyclopropyl-3-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334819
1-cyclopropyl-3-[[1-(5-hydroxypentyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334827
4-[6-chloro-2-(hydroxymethyl)benzimidazol-1-yl]butanenitrile
CID 90103206
3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(4-fluorophenyl)imidazo[4,5-c]pyridin-2-one;3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(6-fluoro-3-pyridinyl)imidazo[4,5-c]pyridin-2-one;3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one
CID 161496585
3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(6-fluoro-3-pyridinyl)imidazo[4,5-c]pyridin-2-one
CID 72703343
2-[(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)methyl]aniline
CID 62535351
4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile
CID 118022793
2-(chloromethyl)-1-(2,3-dimethylbutyl)-6-fluorobenzimidazole
CID 64596575

Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-2-[(2-oxo-1-propan-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[6-fluoro-2-[(2-oxo-1-propan-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile (CID 18334752) is 4-[6-fluoro-2-[(2-oxo-1-propan-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[6-fluoro-2-[(2-oxo-1-propan-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[6-fluoro-2-[(2-oxo-1-propan-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile is CC(C)n1c(=O)n(Cc2nc3ccc(F)cc3n2CCCC#N)c2cnccc21.
What is the InChIKey of 4-[6-fluoro-2-[(2-oxo-1-propan-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile?
The InChIKey is MPYBQSUESPKXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-14(2)28-17-7-9-24-12-19(17)27(21(28)29)13-20-25-16-6-5-15(22)11-18(16)26(20)10-4-3-8-23/h5-7,9,11-12,14H,3-4,10,13H2,1-2H3.
What are the key properties of 4-[6-fluoro-2-[(2-oxo-1-propan-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile?
4-[6-fluoro-2-[(2-oxo-1-propan-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile has a molecular weight of 392.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-2-[(2-oxo-1-propan-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 18334752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).