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

C36H33BF4N4O2 — CID 165148684

IUPAC3-[5-[2-[3-[2-[6-(2,6-difluoro-3-pyridinyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-pyridinyl]-2,6-difluoropyridine
SMILESCC1(C)OB(c2cc(CCc3ccc(-c4ccc(F)nc4F)nc3)cc(CCc3ccc(-c4ccc(F)nc4F)nc3)c2)OC1(C)C
InChIInChI=1S/C36H33BF4N4O2/c1-35(2)36(3,4)47-37(46-35)26-18-24(7-5-22-9-13-29(42-20-22)27-11-15-31(38)44-33(27)40)17-25(19-26)8-6-23-10-14-30(43-21-23)28-12-16-32(39)45-34(28)41/h9-21H,5-8H2,1-4H3
InChIKeyJEUXWOPCYRXJLL-UHFFFAOYSA-N
MW640.49 g/mol
LogP7.03
Rot. Bonds9

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

3-[5-[2-[3-[2-[6-(2,6-difluoro-3-pyridinyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-pyridinyl]-2,6-difluoropyridine (PubChem CID 165148684) has the molecular formula C36H33BF4N4O2 and a molecular weight of 640.49 g/mol. Its IUPAC name is 3-[5-[2-[3-[2-[6-(2,6-difluoro-3-pyridinyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-pyridinyl]-2,6-difluoropyridine.

Molecular Properties

Compound Name3-[5-[2-[3-[2-[6-(2,6-difluoro-3-pyridinyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-pyridinyl]-2,6-difluoropyridine
PubChem CID165148684
Molecular FormulaC36H33BF4N4O2
Molecular Weight640.49 g/mol
Exact Mass640.26
IUPAC Name3-[5-[2-[3-[2-[6-(2,6-difluoro-3-pyridinyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-pyridinyl]-2,6-difluoropyridine
SMILESCC1(C)OB(c2cc(CCc3ccc(-c4ccc(F)nc4F)nc3)cc(CCc3ccc(-c4ccc(F)nc4F)nc3)c2)OC1(C)C
InChIInChI=1S/C36H33BF4N4O2/c1-35(2)36(3,4)47-37(46-35)26-18-24(7-5-22-9-13-29(42-20-22)27-11-15-31(38)44-33(27)40)17-25(19-26)8-6-23-10-14-30(43-21-23)28-12-16-32(39)45-34(28)41/h9-21H,5-8H2,1-4H3
InChIKeyJEUXWOPCYRXJLL-UHFFFAOYSA-N
XLogP7.03
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.49
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[5-[2-[3-[2-[6-(2,6-difluoro-3-pyridinyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-pyridinyl]-2,6-difluoropyridine 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

CID 92042827
CID 92042827
CID 44755190
CID 44755190
CID 45786006
CID 45786006
CID 137698751
CID 137698751
CID 102147972
CID 102147972
CID 170996857
CID 170996857
CID 102530992
CID 102530992
CID 131329618
CID 131329618
CID 138982776
CID 138982776
CID 155908883
CID 155908883
CID 155908938
CID 155908938
CID 166444863
CID 166444863

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[3-[2-[6-(2,6-difluoro-3-pyridinyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-pyridinyl]-2,6-difluoropyridine?
The IUPAC name of 3-[5-[2-[3-[2-[6-(2,6-difluoro-3-pyridinyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-pyridinyl]-2,6-difluoropyridine (CID 165148684) is 3-[5-[2-[3-[2-[6-(2,6-difluoro-3-pyridinyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-pyridinyl]-2,6-difluoropyridine.
What is the SMILES notation for 3-[5-[2-[3-[2-[6-(2,6-difluoro-3-pyridinyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-pyridinyl]-2,6-difluoropyridine?
The canonical SMILES for 3-[5-[2-[3-[2-[6-(2,6-difluoro-3-pyridinyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-pyridinyl]-2,6-difluoropyridine is CC1(C)OB(c2cc(CCc3ccc(-c4ccc(F)nc4F)nc3)cc(CCc3ccc(-c4ccc(F)nc4F)nc3)c2)OC1(C)C.
What is the InChIKey of 3-[5-[2-[3-[2-[6-(2,6-difluoro-3-pyridinyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-pyridinyl]-2,6-difluoropyridine?
The InChIKey is JEUXWOPCYRXJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33BF4N4O2/c1-35(2)36(3,4)47-37(46-35)26-18-24(7-5-22-9-13-29(42-20-22)27-11-15-31(38)44-33(27)40)17-25(19-26)8-6-23-10-14-30(43-21-23)28-12-16-32(39)45-34(28)41/h9-21H,5-8H2,1-4H3.
What are the key properties of 3-[5-[2-[3-[2-[6-(2,6-difluoro-3-pyridinyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-pyridinyl]-2,6-difluoropyridine?
3-[5-[2-[3-[2-[6-(2,6-difluoro-3-pyridinyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-pyridinyl]-2,6-difluoropyridine has a molecular weight of 640.49 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[3-[2-[6-(2,6-difluoro-3-pyridinyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-pyridinyl]-2,6-difluoropyridine is sourced from PubChem (CID 165148684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).