5-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

C58H46F2N4O — CID 165149001

IUPAC5-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])(C)C)ccn3)ccc(-c3ccccc3-c3cc(CCc4ccc(-c5ccccn5)c(F)c4)cc(CCc4ccc(-c5ccccn5)c(F)c4)c3)c12
InChIInChI=1S/C58H46F2N4O/c1-36(2)42-26-29-63-55(35-42)49-25-24-46(56-50-21-14-37(3)64-58(50)65-57(49)56)45-11-5-4-10-44(45)43-31-40(17-15-38-19-22-47(51(59)33-38)53-12-6-8-27-61-53)30-41(32-43)18-16-39-20-23-48(52(60)34-39)54-13-7-9-28-62-54/h4-14,19-36H,15-18H2,1-3H3/i3D3,36D
InChIKeyRUGLLFYYMMBZSX-BFQFZEJHSA-N
MW857.05 g/mol
LogP14.78
Rot. Bonds13

About 5-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

5-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 165149001) has the molecular formula C58H46F2N4O and a molecular weight of 857.05 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name5-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
PubChem CID165149001
Molecular FormulaC58H46F2N4O
Molecular Weight857.05 g/mol
Exact Mass856.39
IUPAC Name5-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])(C)C)ccn3)ccc(-c3ccccc3-c3cc(CCc4ccc(-c5ccccn5)c(F)c4)cc(CCc4ccc(-c5ccccn5)c(F)c4)c3)c12
InChIInChI=1S/C58H46F2N4O/c1-36(2)42-26-29-63-55(35-42)49-25-24-46(56-50-21-14-37(3)64-58(50)65-57(49)56)45-11-5-4-10-44(45)43-31-40(17-15-38-19-22-47(51(59)33-38)53-12-6-8-27-61-53)30-41(32-43)18-16-39-20-23-48(52(60)34-39)54-13-7-9-28-62-54/h4-14,19-36H,15-18H2,1-3H3/i3D3,36D
InChIKeyRUGLLFYYMMBZSX-BFQFZEJHSA-N
XLogP14.78
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.05
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

2-[2-[3-[2-[8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]-5-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile
CID 165149197
5-[2-[3-[2-[6-[5-[2-[3,5-bis[2-[8-pyridin-2-yl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-5-[2-[8-pyridin-2-yl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]phenyl]phenyl]-8-pyridin-2-yl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 153448932
5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)
CID 165149672
8-pyridin-2-yl-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 122419767
8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)
CID 164776362
4-(2-deuteriopropan-2-yl)-2-(1-phenyldibenzofuran-4-yl)pyridine
CID 166575304
4-(2-deuteriopropan-2-yl)-2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]pyridine
CID 166574628
5-methyl-2-phenyl-8-(4-propan-2-yl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine
CID 155610853
8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 155612410
5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 157260650
8-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-deuterioethyl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 171436078
8-(4-propan-2-yl-2-pyridinyl)-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
CID 158125886

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 5-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (CID 165149001) is 5-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 5-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 5-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])(C)C)ccn3)ccc(-c3ccccc3-c3cc(CCc4ccc(-c5ccccn5)c(F)c4)cc(CCc4ccc(-c5ccccn5)c(F)c4)c3)c12.
What is the InChIKey of 5-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is RUGLLFYYMMBZSX-BFQFZEJHSA-N. The full InChI is InChI=1S/C58H46F2N4O/c1-36(2)42-26-29-63-55(35-42)49-25-24-46(56-50-21-14-37(3)64-58(50)65-57(49)56)45-11-5-4-10-44(45)43-31-40(17-15-38-19-22-47(51(59)33-38)53-12-6-8-27-61-53)30-41(32-43)18-16-39-20-23-48(52(60)34-39)54-13-7-9-28-62-54/h4-14,19-36H,15-18H2,1-3H3/i3D3,36D.
What are the key properties of 5-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
5-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 857.05 g/mol, XLogP of 14.78, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 165149001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).