3,5-bis[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]pentane-1,4-diol

C65H50F2N8O4 — CID 90940313

IUPAC3,5-bis[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]pentane-1,4-diol
SMILESOCCC(C(O)Cn1cc2c(-c3ccc(OCc4ccccc4)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1)n1cc2c(-c3ccc(OCc4ccccc4)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1
InChIInChI=1S/C65H50F2N8O4/c66-50-19-11-48(12-20-50)62-60(46-27-32-68-33-28-46)58(44-15-23-52(24-16-44)78-40-42-7-3-1-4-8-42)54-37-74(72-64(54)70-62)39-57(77)56(31-36-76)75-38-55-59(45-17-25-53(26-18-45)79-41-43-9-5-2-6-10-43)61(47-29-34-69-35-30-47)63(71-65(55)73-75)49-13-21-51(67)22-14-49/h1-30,32-35,37-38,56-57,76-77H,31,36,39-41H2
InChIKeyADEAUFVIQORQJT-UHFFFAOYSA-N
MW1045.16 g/mol
LogP13.39
Rot. Bonds18

About 3,5-bis[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]pentane-1,4-diol

3,5-bis[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]pentane-1,4-diol (PubChem CID 90940313) has the molecular formula C65H50F2N8O4 and a molecular weight of 1045.16 g/mol. Its IUPAC name is 3,5-bis[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]pentane-1,4-diol.

Molecular Properties

Compound Name3,5-bis[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]pentane-1,4-diol
PubChem CID90940313
Molecular FormulaC65H50F2N8O4
Molecular Weight1045.16 g/mol
Exact Mass1044.39
IUPAC Name3,5-bis[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]pentane-1,4-diol
SMILESOCCC(C(O)Cn1cc2c(-c3ccc(OCc4ccccc4)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1)n1cc2c(-c3ccc(OCc4ccccc4)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1
InChIInChI=1S/C65H50F2N8O4/c66-50-19-11-48(12-20-50)62-60(46-27-32-68-33-28-46)58(44-15-23-52(24-16-44)78-40-42-7-3-1-4-8-42)54-37-74(72-64(54)70-62)39-57(77)56(31-36-76)75-38-55-59(45-17-25-53(26-18-45)79-41-43-9-5-2-6-10-43)61(47-29-34-69-35-30-47)63(71-65(55)73-75)49-13-21-51(67)22-14-49/h1-30,32-35,37-38,56-57,76-77H,31,36,39-41H2
InChIKeyADEAUFVIQORQJT-UHFFFAOYSA-N
XLogP13.39
TPSA146.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.16
LogP ≤ 513.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

Methyl substituted pyrazole, 28
CID 23648676
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CID 15958078
6-[4-[4-[2-(1-methyl-1H-pyrazol-5-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine
CID 42635876
(2R,3S,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-ol
CID 118711477
2-[{2-[1-(4-ethoxy-2,6-difluorobenzyl)-1H-indazol-3-yl]pyrimidin-4-yl}(pyridin-4-yl)amino]ethanol
CID 71554487
3-[4-[3-Fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694536
3-[4-[3-Fluoro-5-(2-pyridin-3-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694740
3-[4-[3-Fluoro-5-(2-pyridin-2-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694840
2-[4-Amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
CID 72694940
3-[4-Amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol
CID 72694943
1-[4-Amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol
CID 72695049
(S)-2-((6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl)methyl)-4-(5-(4-(2-morpholinoethoxy)phenyl)pyrimidin-2-yl)morpholine
CID 73504500

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]pentane-1,4-diol?
The IUPAC name of 3,5-bis[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]pentane-1,4-diol (CID 90940313) is 3,5-bis[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]pentane-1,4-diol.
What is the SMILES notation for 3,5-bis[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]pentane-1,4-diol?
The canonical SMILES for 3,5-bis[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]pentane-1,4-diol is OCCC(C(O)Cn1cc2c(-c3ccc(OCc4ccccc4)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1)n1cc2c(-c3ccc(OCc4ccccc4)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1.
What is the InChIKey of 3,5-bis[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]pentane-1,4-diol?
The InChIKey is ADEAUFVIQORQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H50F2N8O4/c66-50-19-11-48(12-20-50)62-60(46-27-32-68-33-28-46)58(44-15-23-52(24-16-44)78-40-42-7-3-1-4-8-42)54-37-74(72-64(54)70-62)39-57(77)56(31-36-76)75-38-55-59(45-17-25-53(26-18-45)79-41-43-9-5-2-6-10-43)61(47-29-34-69-35-30-47)63(71-65(55)73-75)49-13-21-51(67)22-14-49/h1-30,32-35,37-38,56-57,76-77H,31,36,39-41H2.
What are the key properties of 3,5-bis[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]pentane-1,4-diol?
3,5-bis[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]pentane-1,4-diol has a molecular weight of 1045.16 g/mol, XLogP of 13.39, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]pentane-1,4-diol is sourced from PubChem (CID 90940313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).