[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid

C16H14BF3N4O3 — CID 59320848

IUPAC[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(B(O)O)ccn23)c1
InChIInChI=1S/C16H14BF3N4O3/c18-16(19,20)9-22-15(25)23-12-3-1-2-10(6-12)13-8-21-14-7-11(17(26)27)4-5-24(13)14/h1-8,26-27H,9H2,(H2,22,23,25)
InChIKeySISZSXSBESZRIZ-UHFFFAOYSA-N
MW378.12 g/mol
LogP1.36
Rot. Bonds4

About [3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid

[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid (PubChem CID 59320848) has the molecular formula C16H14BF3N4O3 and a molecular weight of 378.12 g/mol. Its IUPAC name is [3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid.

Molecular Properties

Compound Name[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid
PubChem CID59320848
Molecular FormulaC16H14BF3N4O3
Molecular Weight378.12 g/mol
Exact Mass378.11
IUPAC Name[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(B(O)O)ccn23)c1
InChIInChI=1S/C16H14BF3N4O3/c18-16(19,20)9-22-15(25)23-12-3-1-2-10(6-12)13-8-21-14-7-11(17(26)27)4-5-24(13)14/h1-8,26-27H,9H2,(H2,22,23,25)
InChIKeySISZSXSBESZRIZ-UHFFFAOYSA-N
XLogP1.36
TPSA98.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.12
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid 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 [3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid?
The IUPAC name of [3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid (CID 59320848) is [3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid.
What is the SMILES notation for [3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid?
The canonical SMILES for [3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(B(O)O)ccn23)c1.
What is the InChIKey of [3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid?
The InChIKey is SISZSXSBESZRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BF3N4O3/c18-16(19,20)9-22-15(25)23-12-3-1-2-10(6-12)13-8-21-14-7-11(17(26)27)4-5-24(13)14/h1-8,26-27H,9H2,(H2,22,23,25).
What are the key properties of [3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid?
[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid has a molecular weight of 378.12 g/mol, XLogP of 1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid is sourced from PubChem (CID 59320848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).