imidazo[1,2-a]pyridin-6-ylboronic acid;6-[2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate

C39H32BF3N6O5S — CID 162226731

IUPACimidazo[1,2-a]pyridin-6-ylboronic acid;6-[2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
SMILESCc1cccc(-c2ccccc2-c2ccc3nccn3c2)n1.Cc1cccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.OB(O)c1ccc2nccn2c1
InChIInChI=1S/C19H15N3.C13H10F3NO3S.C7H7BN2O2/c1-14-5-4-8-18(21-14)17-7-3-2-6-16(17)15-9-10-19-20-11-12-22(19)13-15;1-9-5-4-7-11(17-9)10-6-2-3-8-12(10)20-21(18,19)13(14,15)16;11-8(12)6-1-2-7-9-3-4-10(7)5-6/h2-13H,1H3;2-8H,1H3;1-5,11-12H
InChIKeyZUWDGJWNJMJEBX-UHFFFAOYSA-N
MW764.60 g/mol
LogP6.67
Rot. Bonds6

About imidazo[1,2-a]pyridin-6-ylboronic acid;6-[2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate

imidazo[1,2-a]pyridin-6-ylboronic acid;6-[2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate (PubChem CID 162226731) has the molecular formula C39H32BF3N6O5S and a molecular weight of 764.60 g/mol. Its IUPAC name is imidazo[1,2-a]pyridin-6-ylboronic acid;6-[2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Nameimidazo[1,2-a]pyridin-6-ylboronic acid;6-[2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
PubChem CID162226731
Molecular FormulaC39H32BF3N6O5S
Molecular Weight764.60 g/mol
Exact Mass764.22
IUPAC Nameimidazo[1,2-a]pyridin-6-ylboronic acid;6-[2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
SMILESCc1cccc(-c2ccccc2-c2ccc3nccn3c2)n1.Cc1cccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.OB(O)c1ccc2nccn2c1
InChIInChI=1S/C19H15N3.C13H10F3NO3S.C7H7BN2O2/c1-14-5-4-8-18(21-14)17-7-3-2-6-16(17)15-9-10-19-20-11-12-22(19)13-15;1-9-5-4-7-11(17-9)10-6-2-3-8-12(10)20-21(18,19)13(14,15)16;11-8(12)6-1-2-7-9-3-4-10(7)5-6/h2-13H,1H3;2-8H,1H3;1-5,11-12H
InChIKeyZUWDGJWNJMJEBX-UHFFFAOYSA-N
XLogP6.67
TPSA144.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.60
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(Imidazo[1,2-a]pyridin-3-yl)phenyl trifluoromethanesulfonate
CID 86653336
methane;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-ol;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate
CID 158027099
6-[5-fluoro-2-(6-methyl-2-pyridinyl)phenyl]-N,N-bis(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxamide;6-[5-fluoro-2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide;6-[5-fluoro-2-(6-methyl-2-pyridinyl)phenyl]-N-(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxamide;[5-fluoro-2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
CID 158663539
2,3-Dipyridin-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-f]phenanthridine;10-(6-naphthalen-2-ylnaphthalen-2-yl)-2,3-dipyridin-2-ylimidazo[1,2-f]phenanthridine;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 160022576
(3,4-Diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl) trifluoromethanesulfonate
CID 163863395
[2-[2-[3,5-Bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate
CID 165148326
[2-[4-[2-[3,5-Bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
CID 165148911
[2-[2-[3,5-Bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate
CID 165148947
[2-[4-[2-[3,5-Bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate
CID 165149125
[2-[4-[2-[3,5-Bis[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate
CID 165149361
[2-[4-[2-[3,5-Bis[2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
CID 165149416
[2-[2-[3,5-Bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate
CID 166806133

Frequently Asked Questions

What is the IUPAC name of imidazo[1,2-a]pyridin-6-ylboronic acid;6-[2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of imidazo[1,2-a]pyridin-6-ylboronic acid;6-[2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate (CID 162226731) is imidazo[1,2-a]pyridin-6-ylboronic acid;6-[2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for imidazo[1,2-a]pyridin-6-ylboronic acid;6-[2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for imidazo[1,2-a]pyridin-6-ylboronic acid;6-[2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate is Cc1cccc(-c2ccccc2-c2ccc3nccn3c2)n1.Cc1cccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.OB(O)c1ccc2nccn2c1.
What is the InChIKey of imidazo[1,2-a]pyridin-6-ylboronic acid;6-[2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
The InChIKey is ZUWDGJWNJMJEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3.C13H10F3NO3S.C7H7BN2O2/c1-14-5-4-8-18(21-14)17-7-3-2-6-16(17)15-9-10-19-20-11-12-22(19)13-15;1-9-5-4-7-11(17-9)10-6-2-3-8-12(10)20-21(18,19)13(14,15)16;11-8(12)6-1-2-7-9-3-4-10(7)5-6/h2-13H,1H3;2-8H,1H3;1-5,11-12H.
What are the key properties of imidazo[1,2-a]pyridin-6-ylboronic acid;6-[2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
imidazo[1,2-a]pyridin-6-ylboronic acid;6-[2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate has a molecular weight of 764.60 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for imidazo[1,2-a]pyridin-6-ylboronic acid;6-[2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 162226731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).