2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbonitrile;ethane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

C20H16BClF6N4O2 — CID 144826399

IUPAC2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbonitrile;ethane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESCC.N#Cc1cc(Cl)nc(-c2ccc(C(F)(F)F)nc2)c1.OB(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H5ClF3N3.C6H5BF3NO2.C2H6/c13-11-4-7(5-17)3-9(19-11)8-1-2-10(18-6-8)12(14,15)16;8-6(9,10)5-2-1-4(3-11-5)7(12)13;1-2/h1-4,6H;1-3,12-13H;1-2H3
InChIKeyXVXGSRGYRRVGIA-UHFFFAOYSA-N
MW504.63 g/mol
LogP4.49
Rot. Bonds2

About 2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbonitrile;ethane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbonitrile;ethane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (PubChem CID 144826399) has the molecular formula C20H16BClF6N4O2 and a molecular weight of 504.63 g/mol. Its IUPAC name is 2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbonitrile;ethane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbonitrile;ethane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
PubChem CID144826399
Molecular FormulaC20H16BClF6N4O2
Molecular Weight504.63 g/mol
Exact Mass504.10
IUPAC Name2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbonitrile;ethane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESCC.N#Cc1cc(Cl)nc(-c2ccc(C(F)(F)F)nc2)c1.OB(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H5ClF3N3.C6H5BF3NO2.C2H6/c13-11-4-7(5-17)3-9(19-11)8-1-2-10(18-6-8)12(14,15)16;8-6(9,10)5-2-1-4(3-11-5)7(12)13;1-2/h1-4,6H;1-3,12-13H;1-2H3
InChIKeyXVXGSRGYRRVGIA-UHFFFAOYSA-N
XLogP4.49
TPSA102.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbonitrile;ethane;[6-(trifluoromethyl)-3-pyridinyl]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

Related Compounds

2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-pyridinyl)acetonitrile
CID 3692928
4-Chloro-2-pyridin-2-yl-6-pyridin-3-ylpyridine
CID 162644969
6-Chloro-[2,3']bipyridinyl-5-carbonitrile
CID 4611098
4'-Chloroterpyridine
CID 70127087
Chloroterpyridine
CID 129660593
2-(4-Chlorophenyl)-6-pyridin-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10594649
6-(4-Chlorophenyl)-2-pyridin-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10618480
2,6-Dipyridin-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10639803
6-Chloro-3'-trifluoromethyl-[2,2']bipyridinyl-5-carbonitrile
CID 58628189
3-Chloro-2,6-dimethyl-5-[6-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]pyridin-3-yl]pyridine
CID 68757577
3-Chloro-2-(6-methylpyridin-3-yl)-5-(trifluoromethyl)pyridine
CID 68943850
6-Chloro-2-(4-fluorophenyl)-3,4'-bipyridine-5-carbonitrile
CID 85995034

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbonitrile;ethane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The IUPAC name of 2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbonitrile;ethane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (CID 144826399) is 2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbonitrile;ethane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for 2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbonitrile;ethane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The canonical SMILES for 2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbonitrile;ethane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is CC.N#Cc1cc(Cl)nc(-c2ccc(C(F)(F)F)nc2)c1.OB(O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbonitrile;ethane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The InChIKey is XVXGSRGYRRVGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClF3N3.C6H5BF3NO2.C2H6/c13-11-4-7(5-17)3-9(19-11)8-1-2-10(18-6-8)12(14,15)16;8-6(9,10)5-2-1-4(3-11-5)7(12)13;1-2/h1-4,6H;1-3,12-13H;1-2H3.
What are the key properties of 2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbonitrile;ethane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbonitrile;ethane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid has a molecular weight of 504.63 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbonitrile;ethane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 144826399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).