1H-indazol-5-ylboronic acid;5-[2-(6-methyl-2-pyridinyl)phenyl]-1H-indazole;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate

C39H32BF3N6O5S — CID 158970505

IUPAC1H-indazol-5-ylboronic acid;5-[2-(6-methyl-2-pyridinyl)phenyl]-1H-indazole;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
SMILESCc1cccc(-c2ccccc2-c2ccc3[nH]ncc3c2)n1.Cc1cccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.OB(O)c1ccc2[nH]ncc2c1
InChIInChI=1S/C19H15N3.C13H10F3NO3S.C7H7BN2O2/c1-13-5-4-8-19(21-13)17-7-3-2-6-16(17)14-9-10-18-15(11-14)12-20-22-18;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)6-1-2-7-5(3-6)4-9-10-7/h2-12H,1H3,(H,20,22);2-8H,1H3;1-4,11-12H,(H,9,10)
InChIKeyJNTGFFMAHSXCBQ-UHFFFAOYSA-N
MW764.60 g/mol
LogP7.13
Rot. Bonds6

About 1H-indazol-5-ylboronic acid;5-[2-(6-methyl-2-pyridinyl)phenyl]-1H-indazole;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate

1H-indazol-5-ylboronic acid;5-[2-(6-methyl-2-pyridinyl)phenyl]-1H-indazole;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate (PubChem CID 158970505) has the molecular formula C39H32BF3N6O5S and a molecular weight of 764.60 g/mol. Its IUPAC name is 1H-indazol-5-ylboronic acid;5-[2-(6-methyl-2-pyridinyl)phenyl]-1H-indazole;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name1H-indazol-5-ylboronic acid;5-[2-(6-methyl-2-pyridinyl)phenyl]-1H-indazole;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
PubChem CID158970505
Molecular FormulaC39H32BF3N6O5S
Molecular Weight764.60 g/mol
Exact Mass764.22
IUPAC Name1H-indazol-5-ylboronic acid;5-[2-(6-methyl-2-pyridinyl)phenyl]-1H-indazole;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
SMILESCc1cccc(-c2ccccc2-c2ccc3[nH]ncc3c2)n1.Cc1cccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.OB(O)c1ccc2[nH]ncc2c1
InChIInChI=1S/C19H15N3.C13H10F3NO3S.C7H7BN2O2/c1-13-5-4-8-19(21-13)17-7-3-2-6-16(17)14-9-10-18-15(11-14)12-20-22-18;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)6-1-2-7-5(3-6)4-9-10-7/h2-12H,1H3,(H,20,22);2-8H,1H3;1-4,11-12H,(H,9,10)
InChIKeyJNTGFFMAHSXCBQ-UHFFFAOYSA-N
XLogP7.13
TPSA166.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.60
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

isoquinolin-7-ol;isoquinolin-7-yl trifluoromethanesulfonate;7-[1-methyl-3-[(E)-2-phenylethenyl]indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline
CID 159288010
[5-[2-[3,5-Bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate
CID 165149280
[5-[2-[3-[2-[4-(1,5-Dihydropyrazol-2-yl)phenyl]phenyl]-5-[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate
CID 166806199

Frequently Asked Questions

What is the IUPAC name of 1H-indazol-5-ylboronic acid;5-[2-(6-methyl-2-pyridinyl)phenyl]-1H-indazole;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of 1H-indazol-5-ylboronic acid;5-[2-(6-methyl-2-pyridinyl)phenyl]-1H-indazole;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate (CID 158970505) is 1H-indazol-5-ylboronic acid;5-[2-(6-methyl-2-pyridinyl)phenyl]-1H-indazole;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for 1H-indazol-5-ylboronic acid;5-[2-(6-methyl-2-pyridinyl)phenyl]-1H-indazole;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for 1H-indazol-5-ylboronic acid;5-[2-(6-methyl-2-pyridinyl)phenyl]-1H-indazole;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate is Cc1cccc(-c2ccccc2-c2ccc3[nH]ncc3c2)n1.Cc1cccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.OB(O)c1ccc2[nH]ncc2c1.
What is the InChIKey of 1H-indazol-5-ylboronic acid;5-[2-(6-methyl-2-pyridinyl)phenyl]-1H-indazole;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
The InChIKey is JNTGFFMAHSXCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3.C13H10F3NO3S.C7H7BN2O2/c1-13-5-4-8-19(21-13)17-7-3-2-6-16(17)14-9-10-18-15(11-14)12-20-22-18;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)6-1-2-7-5(3-6)4-9-10-7/h2-12H,1H3,(H,20,22);2-8H,1H3;1-4,11-12H,(H,9,10).
What are the key properties of 1H-indazol-5-ylboronic acid;5-[2-(6-methyl-2-pyridinyl)phenyl]-1H-indazole;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
1H-indazol-5-ylboronic acid;5-[2-(6-methyl-2-pyridinyl)phenyl]-1H-indazole;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate has a molecular weight of 764.60 g/mol, XLogP of 7.13, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indazol-5-ylboronic acid;5-[2-(6-methyl-2-pyridinyl)phenyl]-1H-indazole;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 158970505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).