7-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine

C29H28BF3N8O2 — CID 157391783

IUPAC7-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine
SMILESCC1(C)OB(c2ccn3ncnc3c2)OC1(C)C.Fc1ccc(-c2ncn(CC(F)F)c2-c2ccn3ncnc3c2)cc1
InChIInChI=1S/C17H12F3N5.C12H16BN3O2/c18-13-3-1-11(2-4-13)16-17(24(10-22-16)8-14(19)20)12-5-6-25-15(7-12)21-9-23-25;1-11(2)12(3,4)18-13(17-11)9-5-6-16-10(7-9)14-8-15-16/h1-7,9-10,14H,8H2;5-8H,1-4H3
InChIKeyBMBZNWRBWJIUMR-UHFFFAOYSA-N
MW588.40 g/mol
LogP4.69
Rot. Bonds5

About 7-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine

7-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 157391783) has the molecular formula C29H28BF3N8O2 and a molecular weight of 588.40 g/mol. Its IUPAC name is 7-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name7-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID157391783
Molecular FormulaC29H28BF3N8O2
Molecular Weight588.40 g/mol
Exact Mass588.24
IUPAC Name7-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine
SMILESCC1(C)OB(c2ccn3ncnc3c2)OC1(C)C.Fc1ccc(-c2ncn(CC(F)F)c2-c2ccn3ncnc3c2)cc1
InChIInChI=1S/C17H12F3N5.C12H16BN3O2/c18-13-3-1-11(2-4-13)16-17(24(10-22-16)8-14(19)20)12-5-6-25-15(7-12)21-9-23-25;1-11(2)12(3,4)18-13(17-11)9-5-6-16-10(7-9)14-8-15-16/h1-7,9-10,14H,8H2;5-8H,1-4H3
InChIKeyBMBZNWRBWJIUMR-UHFFFAOYSA-N
XLogP4.69
TPSA96.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.40
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine with MolForge

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Related Compounds

Savolitinib
CID 68289010
Pf-05180999
CID 60143346
Adipiplon
CID 11198924
US10399985, Example 8
CID 118278241
6-[(2r)-2-(3-Fluorophenyl)pyrrolidin-1-Yl]-3-(Pyridin-2-Yl)imidazo[1,2-B]pyridazine
CID 122179546
US10399985, Example 30
CID 118278101
3-Methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 118278175
US10399985, Example 20
CID 118278203
US10399985, Example 19
CID 118278204
US10399985, Example 7
CID 118278206
US10399985, Example 17
CID 118278237
5,7-Dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 44547515

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 7-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine (CID 157391783) is 7-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 7-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 7-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine is CC1(C)OB(c2ccn3ncnc3c2)OC1(C)C.Fc1ccc(-c2ncn(CC(F)F)c2-c2ccn3ncnc3c2)cc1.
What is the InChIKey of 7-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is BMBZNWRBWJIUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5.C12H16BN3O2/c18-13-3-1-11(2-4-13)16-17(24(10-22-16)8-14(19)20)12-5-6-25-15(7-12)21-9-23-25;1-11(2)12(3,4)18-13(17-11)9-5-6-16-10(7-9)14-8-15-16/h1-7,9-10,14H,8H2;5-8H,1-4H3.
What are the key properties of 7-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine?
7-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 588.40 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 157391783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).