6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]pyridine-3-carbonitrile;[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate

C46H46F3N5O5S — CID 161314010

IUPAC6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]pyridine-3-carbonitrile;[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate
SMILESCOc1cncc(-c2ccc(C(C)(c3ccc(C#N)cn3)C(C)C)cc2)c1.COc1cncc(-c2ccc(C(C)(c3ccc(OS(=O)(=O)C(F)(F)F)cn3)C(C)C)cc2)c1
InChIInChI=1S/C23H23F3N2O4S.C23H23N3O/c1-15(2)22(3,21-10-9-19(14-28-21)32-33(29,30)23(24,25)26)18-7-5-16(6-8-18)17-11-20(31-4)13-27-12-17;1-16(2)23(3,22-10-5-17(12-24)13-26-22)20-8-6-18(7-9-20)19-11-21(27-4)15-25-14-19/h5-15H,1-4H3;5-11,13-16H,1-4H3
InChIKeyVJGKIRJJOFNCAT-UHFFFAOYSA-N
MW837.97 g/mol
LogP10.33
Rot. Bonds12

About 6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]pyridine-3-carbonitrile;[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate

6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]pyridine-3-carbonitrile;[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate (PubChem CID 161314010) has the molecular formula C46H46F3N5O5S and a molecular weight of 837.97 g/mol. Its IUPAC name is 6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]pyridine-3-carbonitrile;[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]pyridine-3-carbonitrile;[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate
PubChem CID161314010
Molecular FormulaC46H46F3N5O5S
Molecular Weight837.97 g/mol
Exact Mass837.32
IUPAC Name6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]pyridine-3-carbonitrile;[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate
SMILESCOc1cncc(-c2ccc(C(C)(c3ccc(C#N)cn3)C(C)C)cc2)c1.COc1cncc(-c2ccc(C(C)(c3ccc(OS(=O)(=O)C(F)(F)F)cn3)C(C)C)cc2)c1
InChIInChI=1S/C23H23F3N2O4S.C23H23N3O/c1-15(2)22(3,21-10-9-19(14-28-21)32-33(29,30)23(24,25)26)18-7-5-16(6-8-18)17-11-20(31-4)13-27-12-17;1-16(2)23(3,22-10-5-17(12-24)13-26-22)20-8-6-18(7-9-20)19-11-21(27-4)15-25-14-19/h5-15H,1-4H3;5-11,13-16H,1-4H3
InChIKeyVJGKIRJJOFNCAT-UHFFFAOYSA-N
XLogP10.33
TPSA137.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.97
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]pyridine-3-carbonitrile;[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate 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

Bis[3,5-difluoro-2-(5-methoxy-2-pyridyl)phenyl]iridium(1+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridyl]pyridine;hexafluorophosphate
CID 166446739
3-[6-[2-[4-(5-Methoxypyridin-3-yl)phenyl]-3-methylbutan-2-yl]pyridin-3-yl]-6-(trifluoromethyl)pyridazine
CID 24830693
3-[6-(1-{4-[5-(Fluoromethoxy)pyridin-3-yl]phenyl}-1,2-dimethylpropyl)pyridin-3-yl]-6-(trifluoromethyl)pyridazine
CID 24830695
3-[6-[2-[4-[5-(Difluoromethoxy)pyridin-3-yl]phenyl]-3-methylbutan-2-yl]pyridin-3-yl]-6-(trifluoromethyl)pyridazine
CID 24830696
3-[6-[3-Methyl-2-[4-(5-phenylmethoxypyridin-3-yl)phenyl]butan-2-yl]pyridin-3-yl]-6-(trifluoromethyl)pyridazine
CID 24830845
6'-(1,2-Dimethyl-1-{4-[6-(trifluoromethyl)pyridazin-3-yl]phenyl}propyl)-5-methoxy-3,3'-bipyridine
CID 57910772
[6-[2-[4-(5-Methoxypyridin-3-yl)phenyl]-3-methylbutan-2-yl]pyridin-3-yl] trifluoromethanesulfonate
CID 59393659
3-{6-[1,2-Dimethyl-1-(4-{5-[(methylthio)methoxy]pyridin-3-yl}phenyl)propyl]pyridin-3-yl}-6-(trifluoromethyl)pyridazine
CID 59393681
[6-[3-Methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]pyridin-3-yl] trifluoromethanesulfonate
CID 59393691
[6-[1-[4-(5-Methoxy-3-pyridinyl)phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate
CID 59393707
5-[[2,2-Difluoro-2-[5-[3-(4-fluoro-2-methoxyphenyl)pyridin-2-yl]oxypyridin-2-yl]ethoxy]methyl]-2-[6-(1,1-difluoro-2-methoxyethyl)pyridin-3-yl]oxy-3-(2-methoxyphenyl)pyridine
CID 135246535
2-[[1-Methyl-4-[4-[[4-[6-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)pyridin-2-yl]phenoxy]methyl]phenyl]piperidin-4-yl]methoxymethyl]-6-pyridin-4-yl-4-(trifluoromethyl)pyridine
CID 143618655

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]pyridine-3-carbonitrile;[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of 6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]pyridine-3-carbonitrile;[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate (CID 161314010) is 6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]pyridine-3-carbonitrile;[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for 6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]pyridine-3-carbonitrile;[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for 6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]pyridine-3-carbonitrile;[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate is COc1cncc(-c2ccc(C(C)(c3ccc(C#N)cn3)C(C)C)cc2)c1.COc1cncc(-c2ccc(C(C)(c3ccc(OS(=O)(=O)C(F)(F)F)cn3)C(C)C)cc2)c1.
What is the InChIKey of 6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]pyridine-3-carbonitrile;[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate?
The InChIKey is VJGKIRJJOFNCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4S.C23H23N3O/c1-15(2)22(3,21-10-9-19(14-28-21)32-33(29,30)23(24,25)26)18-7-5-16(6-8-18)17-11-20(31-4)13-27-12-17;1-16(2)23(3,22-10-5-17(12-24)13-26-22)20-8-6-18(7-9-20)19-11-21(27-4)15-25-14-19/h5-15H,1-4H3;5-11,13-16H,1-4H3.
What are the key properties of 6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]pyridine-3-carbonitrile;[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate?
6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]pyridine-3-carbonitrile;[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate has a molecular weight of 837.97 g/mol, XLogP of 10.33, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]pyridine-3-carbonitrile;[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 161314010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).