4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile

C21H17F3N6O2 — CID 23517095

IUPAC4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
SMILESN#CCCCn1c(CN2C(=O)/C(=N/OCC(F)(F)F)c3cccnc32)nc2ccccc21
InChIInChI=1S/C21H17F3N6O2/c22-21(23,24)13-32-28-18-14-6-5-10-26-19(14)30(20(18)31)12-17-27-15-7-1-2-8-16(15)29(17)11-4-3-9-25/h1-2,5-8,10H,3-4,11-13H2/b28-18+
InChIKeyLQBXRELLYBGLQL-MTDXEUNCSA-N
MW442.40 g/mol
LogP3.56
Rot. Bonds7

About 4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile

4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile (PubChem CID 23517095) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
PubChem CID23517095
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC Name4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
SMILESN#CCCCn1c(CN2C(=O)/C(=N/OCC(F)(F)F)c3cccnc32)nc2ccccc21
InChIInChI=1S/C21H17F3N6O2/c22-21(23,24)13-32-28-18-14-6-5-10-26-19(14)30(20(18)31)12-17-27-15-7-1-2-8-16(15)29(17)11-4-3-9-25/h1-2,5-8,10H,3-4,11-13H2/b28-18+
InChIKeyLQBXRELLYBGLQL-MTDXEUNCSA-N
XLogP3.56
TPSA96.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 53.56
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)-2-oxo-3-(2,2,2-trifluoroethoxyimino)pyrrolo[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)-2-oxo-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile (CID 23517095) is 4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile is N#CCCCn1c(CN2C(=O)/C(=N/OCC(F)(F)F)c3cccnc32)nc2ccccc21.
What is the InChIKey of 4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
The InChIKey is LQBXRELLYBGLQL-MTDXEUNCSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c22-21(23,24)13-32-28-18-14-6-5-10-26-19(14)30(20(18)31)12-17-27-15-7-1-2-8-16(15)29(17)11-4-3-9-25/h1-2,5-8,10H,3-4,11-13H2/b28-18+.
What are the key properties of 4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile has a molecular weight of 442.40 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 23517095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).