2-[6-[[4,7-bis[[6-(5-fluoro-2-hydroxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-4-fluorophenol

C42H39F3N6O3 — CID 136915396

IUPAC2-[6-[[4,7-bis[[6-(5-fluoro-2-hydroxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-4-fluorophenol
SMILESOc1ccc(F)cc1-c1cccc(CN2CCN(Cc3cccc(-c4cc(F)ccc4O)n3)CCN(Cc3cccc(-c4cc(F)ccc4O)n3)CC2)n1
InChIInChI=1S/C42H39F3N6O3/c43-28-10-13-40(52)34(22-28)37-7-1-4-31(46-37)25-49-16-18-50(26-32-5-2-8-38(47-32)35-23-29(44)11-14-41(35)53)20-21-51(19-17-49)27-33-6-3-9-39(48-33)36-24-30(45)12-15-42(36)54/h1-15,22-24,52-54H,16-21,25-27H2
InChIKeyWZYNXOHEVZHSOH-UHFFFAOYSA-N
MW732.81 g/mol
LogP7.23
Rot. Bonds9

About 2-[6-[[4,7-bis[[6-(5-fluoro-2-hydroxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-4-fluorophenol

2-[6-[[4,7-bis[[6-(5-fluoro-2-hydroxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-4-fluorophenol (PubChem CID 136915396) has the molecular formula C42H39F3N6O3 and a molecular weight of 732.81 g/mol. Its IUPAC name is 2-[6-[[4,7-bis[[6-(5-fluoro-2-hydroxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[6-[[4,7-bis[[6-(5-fluoro-2-hydroxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-4-fluorophenol
PubChem CID136915396
Molecular FormulaC42H39F3N6O3
Molecular Weight732.81 g/mol
Exact Mass732.30
IUPAC Name2-[6-[[4,7-bis[[6-(5-fluoro-2-hydroxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-4-fluorophenol
SMILESOc1ccc(F)cc1-c1cccc(CN2CCN(Cc3cccc(-c4cc(F)ccc4O)n3)CCN(Cc3cccc(-c4cc(F)ccc4O)n3)CC2)n1
InChIInChI=1S/C42H39F3N6O3/c43-28-10-13-40(52)34(22-28)37-7-1-4-31(46-37)25-49-16-18-50(26-32-5-2-8-38(47-32)35-23-29(44)11-14-41(35)53)20-21-51(19-17-49)27-33-6-3-9-39(48-33)36-24-30(45)12-15-42(36)54/h1-15,22-24,52-54H,16-21,25-27H2
InChIKeyWZYNXOHEVZHSOH-UHFFFAOYSA-N
XLogP7.23
TPSA109.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.81
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[6-[[4,7-bis[[6-(5-fluoro-2-hydroxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-4-fluorophenol 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

2-[[3-[(2-Hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 44532524
2-(4-(4-Fluorophenyl)-6-phenylpyridin-2-yl)phenol
CID 1624123
2,6-Di(2-hydroxyphenyl)-4-(3-fluorophenyl)pyridine
CID 168278203
2,6-Di(2-hydroxyphenyl)-4-(2-fluorophenyl)pyridine
CID 168282546
2,6-Di(2-hydroxyphenyl)-4-(4-fluorophenyl)pyridine
CID 168295305
2,6-Bis(bis(2-pyridylmethyl)aminomethyl)-4-methylphenol
CID 11756790
2-[[2-[(2-Hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 15493502
(N-(2-hydroxy-5-methylbenzyl)-N,N',N'-tris(2-pyridinylmethyl)-1,2-ethanediamine)
CID 102457855
6,6'-Bis(2-hydroxyphenyl)-2,2'-bipyridyl
CID 135430854
Tris(2-(2-hydroxyphenylmethyl)-6-pyridyl)-fluoromethane
CID 58106644
4-Fluoro-2-[4-(4-phenylphenyl)-6-pyridin-4-yl-2-pyridinyl]phenol
CID 135423087
6,6'-Bis(2-hydroxy-3-fluorophenyl)-2,2'-bipyridine
CID 135456015

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4,7-bis[[6-(5-fluoro-2-hydroxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-4-fluorophenol?
The IUPAC name of 2-[6-[[4,7-bis[[6-(5-fluoro-2-hydroxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-4-fluorophenol (CID 136915396) is 2-[6-[[4,7-bis[[6-(5-fluoro-2-hydroxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-4-fluorophenol.
What is the SMILES notation for 2-[6-[[4,7-bis[[6-(5-fluoro-2-hydroxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-4-fluorophenol?
The canonical SMILES for 2-[6-[[4,7-bis[[6-(5-fluoro-2-hydroxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-4-fluorophenol is Oc1ccc(F)cc1-c1cccc(CN2CCN(Cc3cccc(-c4cc(F)ccc4O)n3)CCN(Cc3cccc(-c4cc(F)ccc4O)n3)CC2)n1.
What is the InChIKey of 2-[6-[[4,7-bis[[6-(5-fluoro-2-hydroxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-4-fluorophenol?
The InChIKey is WZYNXOHEVZHSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39F3N6O3/c43-28-10-13-40(52)34(22-28)37-7-1-4-31(46-37)25-49-16-18-50(26-32-5-2-8-38(47-32)35-23-29(44)11-14-41(35)53)20-21-51(19-17-49)27-33-6-3-9-39(48-33)36-24-30(45)12-15-42(36)54/h1-15,22-24,52-54H,16-21,25-27H2.
What are the key properties of 2-[6-[[4,7-bis[[6-(5-fluoro-2-hydroxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-4-fluorophenol?
2-[6-[[4,7-bis[[6-(5-fluoro-2-hydroxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-4-fluorophenol has a molecular weight of 732.81 g/mol, XLogP of 7.23, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4,7-bis[[6-(5-fluoro-2-hydroxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-4-fluorophenol is sourced from PubChem (CID 136915396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).