4-[2-[[(3E)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile

C21H19FN6O2 — CID 23517089

IUPAC4-[2-[[(3E)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
SMILESN#CCCCn1c(CN2C(=O)/C(=N/OCCF)c3cccnc32)nc2ccccc21
InChIInChI=1S/C21H19FN6O2/c22-9-13-30-26-19-15-6-5-11-24-20(15)28(21(19)29)14-18-25-16-7-1-2-8-17(16)27(18)12-4-3-10-23/h1-2,5-8,11H,3-4,9,12-14H2/b26-19+
InChIKeyGLMHDFLHDDUQKX-LGUFXXKBSA-N
MW406.42 g/mol
LogP2.97
Rot. Bonds8

About 4-[2-[[(3E)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile

4-[2-[[(3E)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile (PubChem CID 23517089) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is 4-[2-[[(3E)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-[[(3E)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
PubChem CID23517089
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name4-[2-[[(3E)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
SMILESN#CCCCn1c(CN2C(=O)/C(=N/OCCF)c3cccnc32)nc2ccccc21
InChIInChI=1S/C21H19FN6O2/c22-9-13-30-26-19-15-6-5-11-24-20(15)28(21(19)29)14-18-25-16-7-1-2-8-17(16)27(18)12-4-3-10-23/h1-2,5-8,11H,3-4,9,12-14H2/b26-19+
InChIKeyGLMHDFLHDDUQKX-LGUFXXKBSA-N
XLogP2.97
TPSA96.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-[[(3E)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-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-[[(3E)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[2-[[(3E)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile (CID 23517089) is 4-[2-[[(3E)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-[[(3E)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-[[(3E)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile is N#CCCCn1c(CN2C(=O)/C(=N/OCCF)c3cccnc32)nc2ccccc21.
What is the InChIKey of 4-[2-[[(3E)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
The InChIKey is GLMHDFLHDDUQKX-LGUFXXKBSA-N. The full InChI is InChI=1S/C21H19FN6O2/c22-9-13-30-26-19-15-6-5-11-24-20(15)28(21(19)29)14-18-25-16-7-1-2-8-17(16)27(18)12-4-3-10-23/h1-2,5-8,11H,3-4,9,12-14H2/b26-19+.
What are the key properties of 4-[2-[[(3E)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
4-[2-[[(3E)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile has a molecular weight of 406.42 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3E)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 23517089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).