[ethyl-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-b]pyridin-6-yl]pyrrolidin-3-yl]boranyl]formonitrile

C22H21BFN5S — CID 177202465

IUPAC[ethyl-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-b]pyridin-6-yl]pyrrolidin-3-yl]boranyl]formonitrile
SMILESCCB(C#N)C1CCN(c2ccc3cc(-c4cc(F)c5nc(C)cn5c4)sc3n2)C1
InChIInChI=1S/C22H21BFN5S/c1-3-23(13-25)17-6-7-28(12-17)20-5-4-15-9-19(30-22(15)27-20)16-8-18(24)21-26-14(2)10-29(21)11-16/h4-5,8-11,17H,3,6-7,12H2,1-2H3
InChIKeyGJCZNJDIMGSNTJ-UHFFFAOYSA-N
MW417.32 g/mol
LogP5.22
Rot. Bonds4

About [ethyl-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-b]pyridin-6-yl]pyrrolidin-3-yl]boranyl]formonitrile

[ethyl-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-b]pyridin-6-yl]pyrrolidin-3-yl]boranyl]formonitrile (PubChem CID 177202465) has the molecular formula C22H21BFN5S and a molecular weight of 417.32 g/mol. Its IUPAC name is [ethyl-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-b]pyridin-6-yl]pyrrolidin-3-yl]boranyl]formonitrile.

Molecular Properties

Compound Name[ethyl-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-b]pyridin-6-yl]pyrrolidin-3-yl]boranyl]formonitrile
PubChem CID177202465
Molecular FormulaC22H21BFN5S
Molecular Weight417.32 g/mol
Exact Mass417.16
IUPAC Name[ethyl-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-b]pyridin-6-yl]pyrrolidin-3-yl]boranyl]formonitrile
SMILESCCB(C#N)C1CCN(c2ccc3cc(-c4cc(F)c5nc(C)cn5c4)sc3n2)C1
InChIInChI=1S/C22H21BFN5S/c1-3-23(13-25)17-6-7-28(12-17)20-5-4-15-9-19(30-22(15)27-20)16-8-18(24)21-26-14(2)10-29(21)11-16/h4-5,8-11,17H,3,6-7,12H2,1-2H3
InChIKeyGJCZNJDIMGSNTJ-UHFFFAOYSA-N
XLogP5.22
TPSA57.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [ethyl-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-b]pyridin-6-yl]pyrrolidin-3-yl]boranyl]formonitrile 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 [ethyl-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-b]pyridin-6-yl]pyrrolidin-3-yl]boranyl]formonitrile?
The IUPAC name of [ethyl-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-b]pyridin-6-yl]pyrrolidin-3-yl]boranyl]formonitrile (CID 177202465) is [ethyl-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-b]pyridin-6-yl]pyrrolidin-3-yl]boranyl]formonitrile.
What is the SMILES notation for [ethyl-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-b]pyridin-6-yl]pyrrolidin-3-yl]boranyl]formonitrile?
The canonical SMILES for [ethyl-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-b]pyridin-6-yl]pyrrolidin-3-yl]boranyl]formonitrile is CCB(C#N)C1CCN(c2ccc3cc(-c4cc(F)c5nc(C)cn5c4)sc3n2)C1.
What is the InChIKey of [ethyl-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-b]pyridin-6-yl]pyrrolidin-3-yl]boranyl]formonitrile?
The InChIKey is GJCZNJDIMGSNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BFN5S/c1-3-23(13-25)17-6-7-28(12-17)20-5-4-15-9-19(30-22(15)27-20)16-8-18(24)21-26-14(2)10-29(21)11-16/h4-5,8-11,17H,3,6-7,12H2,1-2H3.
What are the key properties of [ethyl-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-b]pyridin-6-yl]pyrrolidin-3-yl]boranyl]formonitrile?
[ethyl-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-b]pyridin-6-yl]pyrrolidin-3-yl]boranyl]formonitrile has a molecular weight of 417.32 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-b]pyridin-6-yl]pyrrolidin-3-yl]boranyl]formonitrile is sourced from PubChem (CID 177202465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).