methane;(2-methoxy-3-pyridinyl)boronic acid;2-methyl-3-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine;2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenol;[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl] trifluoromethanesulfonate

C71H61BF12N8O10S — CID 161072009

IUPACmethane;(2-methoxy-3-pyridinyl)boronic acid;2-methyl-3-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine;2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenol;[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl] trifluoromethanesulfonate
SMILESC.COc1ncccc1B(O)O.Cc1ncccc1-c1ccccc1Cc1cccc(-c2ccc(OCC(F)(F)F)nc2)n1.O=S(=O)(Oc1ccccc1Cc1cccc(-c2ccc(OCC(F)(F)F)nc2)n1)C(F)(F)F.Oc1ccccc1Cc1cccc(-c2ccc(OCC(F)(F)F)nc2)n1
InChIInChI=1S/C25H20F3N3O.C20H14F6N2O4S.C19H15F3N2O2.C6H8BNO3.CH4/c1-17-21(9-5-13-29-17)22-8-3-2-6-18(22)14-20-7-4-10-23(31-20)19-11-12-24(30-15-19)32-16-25(26,27)28;21-19(22,23)12-31-18-9-8-14(11-27-18)16-6-3-5-15(28-16)10-13-4-1-2-7-17(13)32-33(29,30)20(24,25)26;20-19(21,22)12-26-18-9-8-14(11-23-18)16-6-3-5-15(24-16)10-13-4-1-2-7-17(13)25;1-11-6-5(7(9)10)3-2-4-8-6;/h2-13,15H,14,16H2,1H3;1-9,11H,10,12H2;1-9,11,25H,10,12H2;2-4,9-10H,1H3;1H4
InChIKeyUETZHFKTMLZXNU-UHFFFAOYSA-N
MW1457.17 g/mol
LogP14.74
Rot. Bonds20

About methane;(2-methoxy-3-pyridinyl)boronic acid;2-methyl-3-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine;2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenol;[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl] trifluoromethanesulfonate

methane;(2-methoxy-3-pyridinyl)boronic acid;2-methyl-3-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine;2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenol;[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 161072009) has the molecular formula C71H61BF12N8O10S and a molecular weight of 1457.17 g/mol. Its IUPAC name is methane;(2-methoxy-3-pyridinyl)boronic acid;2-methyl-3-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine;2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenol;[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Namemethane;(2-methoxy-3-pyridinyl)boronic acid;2-methyl-3-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine;2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenol;[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID161072009
Molecular FormulaC71H61BF12N8O10S
Molecular Weight1457.17 g/mol
Exact Mass1456.41
IUPAC Namemethane;(2-methoxy-3-pyridinyl)boronic acid;2-methyl-3-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine;2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenol;[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl] trifluoromethanesulfonate
SMILESC.COc1ncccc1B(O)O.Cc1ncccc1-c1ccccc1Cc1cccc(-c2ccc(OCC(F)(F)F)nc2)n1.O=S(=O)(Oc1ccccc1Cc1cccc(-c2ccc(OCC(F)(F)F)nc2)n1)C(F)(F)F.Oc1ccccc1Cc1cccc(-c2ccc(OCC(F)(F)F)nc2)n1
InChIInChI=1S/C25H20F3N3O.C20H14F6N2O4S.C19H15F3N2O2.C6H8BNO3.CH4/c1-17-21(9-5-13-29-17)22-8-3-2-6-18(22)14-20-7-4-10-23(31-20)19-11-12-24(30-15-19)32-16-25(26,27)28;21-19(22,23)12-31-18-9-8-14(11-27-18)16-6-3-5-15(28-16)10-13-4-1-2-7-17(13)32-33(29,30)20(24,25)26;20-19(21,22)12-26-18-9-8-14(11-23-18)16-6-3-5-15(24-16)10-13-4-1-2-7-17(13)25;1-11-6-5(7(9)10)3-2-4-8-6;/h2-13,15H,14,16H2,1H3;1-9,11H,10,12H2;1-9,11,25H,10,12H2;2-4,9-10H,1H3;1H4
InChIKeyUETZHFKTMLZXNU-UHFFFAOYSA-N
XLogP14.74
TPSA244.10 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001457.17
LogP ≤ 514.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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'}

Analyze methane;(2-methoxy-3-pyridinyl)boronic acid;2-methyl-3-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine;2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenol;[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;(2-methoxy-3-pyridinyl)boronic acid;2-methyl-3-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine;2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenol;[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of methane;(2-methoxy-3-pyridinyl)boronic acid;2-methyl-3-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine;2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenol;[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl] trifluoromethanesulfonate (CID 161072009) is methane;(2-methoxy-3-pyridinyl)boronic acid;2-methyl-3-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine;2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenol;[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for methane;(2-methoxy-3-pyridinyl)boronic acid;2-methyl-3-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine;2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenol;[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for methane;(2-methoxy-3-pyridinyl)boronic acid;2-methyl-3-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine;2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenol;[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl] trifluoromethanesulfonate is C.COc1ncccc1B(O)O.Cc1ncccc1-c1ccccc1Cc1cccc(-c2ccc(OCC(F)(F)F)nc2)n1.O=S(=O)(Oc1ccccc1Cc1cccc(-c2ccc(OCC(F)(F)F)nc2)n1)C(F)(F)F.Oc1ccccc1Cc1cccc(-c2ccc(OCC(F)(F)F)nc2)n1.
What is the InChIKey of methane;(2-methoxy-3-pyridinyl)boronic acid;2-methyl-3-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine;2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenol;[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is UETZHFKTMLZXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O.C20H14F6N2O4S.C19H15F3N2O2.C6H8BNO3.CH4/c1-17-21(9-5-13-29-17)22-8-3-2-6-18(22)14-20-7-4-10-23(31-20)19-11-12-24(30-15-19)32-16-25(26,27)28;21-19(22,23)12-31-18-9-8-14(11-27-18)16-6-3-5-15(28-16)10-13-4-1-2-7-17(13)32-33(29,30)20(24,25)26;20-19(21,22)12-26-18-9-8-14(11-23-18)16-6-3-5-15(24-16)10-13-4-1-2-7-17(13)25;1-11-6-5(7(9)10)3-2-4-8-6;/h2-13,15H,14,16H2,1H3;1-9,11H,10,12H2;1-9,11,25H,10,12H2;2-4,9-10H,1H3;1H4.
What are the key properties of methane;(2-methoxy-3-pyridinyl)boronic acid;2-methyl-3-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine;2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenol;[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl] trifluoromethanesulfonate?
methane;(2-methoxy-3-pyridinyl)boronic acid;2-methyl-3-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine;2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenol;[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 1457.17 g/mol, XLogP of 14.74, 20 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(2-methoxy-3-pyridinyl)boronic acid;2-methyl-3-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine;2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenol;[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 161072009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).