4-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]butanenitrile

C20H17F3N6O — CID 18334729

IUPAC4-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]butanenitrile
SMILESN#CCCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)nc2ccccc21
InChIInChI=1S/C20H17F3N6O/c21-20(22,23)13-29-16-7-9-25-11-17(16)28(19(29)30)12-18-26-14-5-1-2-6-15(14)27(18)10-4-3-8-24/h1-2,5-7,9,11H,3-4,10,12-13H2
InChIKeyRMNMUWNNOBHYLU-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.46
Rot. Bonds6

About 4-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]butanenitrile

4-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]butanenitrile (PubChem CID 18334729) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 4-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]butanenitrile
PubChem CID18334729
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name4-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]butanenitrile
SMILESN#CCCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)nc2ccccc21
InChIInChI=1S/C20H17F3N6O/c21-20(22,23)13-29-16-7-9-25-11-17(16)28(19(29)30)12-18-26-14-5-1-2-6-15(14)27(18)10-4-3-8-24/h1-2,5-7,9,11H,3-4,10,12-13H2
InChIKeyRMNMUWNNOBHYLU-UHFFFAOYSA-N
XLogP3.46
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]butanenitrile (CID 18334729) is 4-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]butanenitrile is N#CCCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)nc2ccccc21.
What is the InChIKey of 4-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]butanenitrile?
The InChIKey is RMNMUWNNOBHYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c21-20(22,23)13-29-16-7-9-25-11-17(16)28(19(29)30)12-18-26-14-5-1-2-6-15(14)27(18)10-4-3-8-24/h1-2,5-7,9,11H,3-4,10,12-13H2.
What are the key properties of 4-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]butanenitrile?
4-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]butanenitrile has a molecular weight of 414.39 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 18334729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).