2-(2,4-difluorophenyl)-5-[2-[3-[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine

C38H35BF4N2O2 — CID 165148819

IUPAC2-(2,4-difluorophenyl)-5-[2-[3-[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine
SMILESCC1(C)OB(c2cc(CCc3ccc(-c4ccc(F)cc4F)nc3)cc(CCc3ccc(-c4ccc(F)cc4F)nc3)c2)OC1(C)C
InChIInChI=1S/C38H35BF4N2O2/c1-37(2)38(3,4)47-39(46-37)28-18-26(7-5-24-9-15-35(44-22-24)31-13-11-29(40)20-33(31)42)17-27(19-28)8-6-25-10-16-36(45-23-25)32-14-12-30(41)21-34(32)43/h9-23H,5-8H2,1-4H3
InChIKeyUSMTUAQYQGZWPI-UHFFFAOYSA-N
MW638.51 g/mol
LogP8.24
Rot. Bonds9

About 2-(2,4-difluorophenyl)-5-[2-[3-[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine

2-(2,4-difluorophenyl)-5-[2-[3-[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine (PubChem CID 165148819) has the molecular formula C38H35BF4N2O2 and a molecular weight of 638.51 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-5-[2-[3-[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-5-[2-[3-[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine
PubChem CID165148819
Molecular FormulaC38H35BF4N2O2
Molecular Weight638.51 g/mol
Exact Mass638.27
IUPAC Name2-(2,4-difluorophenyl)-5-[2-[3-[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine
SMILESCC1(C)OB(c2cc(CCc3ccc(-c4ccc(F)cc4F)nc3)cc(CCc3ccc(-c4ccc(F)cc4F)nc3)c2)OC1(C)C
InChIInChI=1S/C38H35BF4N2O2/c1-37(2)38(3,4)47-39(46-37)28-18-26(7-5-24-9-15-35(44-22-24)31-13-11-29(40)20-33(31)42)17-27(19-28)8-6-25-10-16-36(45-23-25)32-14-12-30(41)21-34(32)43/h9-23H,5-8H2,1-4H3
InChIKeyUSMTUAQYQGZWPI-UHFFFAOYSA-N
XLogP8.24
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.51
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-difluorophenyl)-5-fluoropyridine
CID 130334925
2-[3-(cyclopropylsulfonylmethyl)-5-(2,4-difluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167590447
9-methyl-3-[2-[3-[2-(9-methyl-5-oxochromeno[4,3-b]pyridin-3-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]chromeno[4,3-b]pyridin-5-one
CID 165149204
methane;3,3',7,7'-tetrafluoro-5,5'-spirobi[dibenzothiophene];4,4,5,5-tetramethyl-2-[3',7,7'-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,5'-spirobi[dibenzothiophene]-3-yl]-1,3,2-dioxaborolane
CID 159670099
2-(2-fluoro-4-methylphenyl)-5-pentylpyridine
CID 19101131
1-[6-(2,4-difluorophenyl)-3-pyridinyl]ethanol
CID 143762249
2-(4-butoxy-2-fluorophenyl)-5-butylpyridine
CID 19101153
3-fluoro-4-(5-heptyl-2-pyridinyl)phenol
CID 139691046
1-[(3,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 90106021
2-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123570528
2-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-5-methylbenzoic acid
CID 58415864
2-(2-fluoro-4-methoxyphenyl)-5-pentylpyridine
CID 19101339

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-5-[2-[3-[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine?
The IUPAC name of 2-(2,4-difluorophenyl)-5-[2-[3-[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine (CID 165148819) is 2-(2,4-difluorophenyl)-5-[2-[3-[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine.
What is the SMILES notation for 2-(2,4-difluorophenyl)-5-[2-[3-[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine?
The canonical SMILES for 2-(2,4-difluorophenyl)-5-[2-[3-[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine is CC1(C)OB(c2cc(CCc3ccc(-c4ccc(F)cc4F)nc3)cc(CCc3ccc(-c4ccc(F)cc4F)nc3)c2)OC1(C)C.
What is the InChIKey of 2-(2,4-difluorophenyl)-5-[2-[3-[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine?
The InChIKey is USMTUAQYQGZWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35BF4N2O2/c1-37(2)38(3,4)47-39(46-37)28-18-26(7-5-24-9-15-35(44-22-24)31-13-11-29(40)20-33(31)42)17-27(19-28)8-6-25-10-16-36(45-23-25)32-14-12-30(41)21-34(32)43/h9-23H,5-8H2,1-4H3.
What are the key properties of 2-(2,4-difluorophenyl)-5-[2-[3-[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine?
2-(2,4-difluorophenyl)-5-[2-[3-[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine has a molecular weight of 638.51 g/mol, XLogP of 8.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-5-[2-[3-[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine is sourced from PubChem (CID 165148819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).