2-[2-[(5-bromo-2-pyridinyl)oxymethyl]phenyl]-6-[3-ethyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine

C23H18BrF3N4O — CID 91517973

IUPAC2-[2-[(5-bromo-2-pyridinyl)oxymethyl]phenyl]-6-[3-ethyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine
SMILESCCc1cc(C(F)(F)F)n(-c2cccc(-c3ccccc3COc3ccc(Br)cn3)n2)n1
InChIInChI=1S/C23H18BrF3N4O/c1-2-17-12-20(23(25,26)27)31(30-17)21-9-5-8-19(29-21)18-7-4-3-6-15(18)14-32-22-11-10-16(24)13-28-22/h3-13H,2,14H2,1H3
InChIKeyNLZQYLHERMQIJE-UHFFFAOYSA-N
MW503.32 g/mol
LogP6.25
Rot. Bonds6

About 2-[2-[(5-bromo-2-pyridinyl)oxymethyl]phenyl]-6-[3-ethyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine

2-[2-[(5-bromo-2-pyridinyl)oxymethyl]phenyl]-6-[3-ethyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine (PubChem CID 91517973) has the molecular formula C23H18BrF3N4O and a molecular weight of 503.32 g/mol. Its IUPAC name is 2-[2-[(5-bromo-2-pyridinyl)oxymethyl]phenyl]-6-[3-ethyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine.

Molecular Properties

Compound Name2-[2-[(5-bromo-2-pyridinyl)oxymethyl]phenyl]-6-[3-ethyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine
PubChem CID91517973
Molecular FormulaC23H18BrF3N4O
Molecular Weight503.32 g/mol
Exact Mass502.06
IUPAC Name2-[2-[(5-bromo-2-pyridinyl)oxymethyl]phenyl]-6-[3-ethyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine
SMILESCCc1cc(C(F)(F)F)n(-c2cccc(-c3ccccc3COc3ccc(Br)cn3)n2)n1
InChIInChI=1S/C23H18BrF3N4O/c1-2-17-12-20(23(25,26)27)31(30-17)21-9-5-8-19(29-21)18-7-4-3-6-15(18)14-32-22-11-10-16(24)13-28-22/h3-13H,2,14H2,1H3
InChIKeyNLZQYLHERMQIJE-UHFFFAOYSA-N
XLogP6.25
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.32
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(5-bromo-2-pyridinyl)oxymethyl]phenyl]-6-[3-ethyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromo-2-pyridinyl)oxymethyl]phenyl]-6-[3-ethyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine?
The IUPAC name of 2-[2-[(5-bromo-2-pyridinyl)oxymethyl]phenyl]-6-[3-ethyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine (CID 91517973) is 2-[2-[(5-bromo-2-pyridinyl)oxymethyl]phenyl]-6-[3-ethyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine.
What is the SMILES notation for 2-[2-[(5-bromo-2-pyridinyl)oxymethyl]phenyl]-6-[3-ethyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine?
The canonical SMILES for 2-[2-[(5-bromo-2-pyridinyl)oxymethyl]phenyl]-6-[3-ethyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine is CCc1cc(C(F)(F)F)n(-c2cccc(-c3ccccc3COc3ccc(Br)cn3)n2)n1.
What is the InChIKey of 2-[2-[(5-bromo-2-pyridinyl)oxymethyl]phenyl]-6-[3-ethyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine?
The InChIKey is NLZQYLHERMQIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF3N4O/c1-2-17-12-20(23(25,26)27)31(30-17)21-9-5-8-19(29-21)18-7-4-3-6-15(18)14-32-22-11-10-16(24)13-28-22/h3-13H,2,14H2,1H3.
What are the key properties of 2-[2-[(5-bromo-2-pyridinyl)oxymethyl]phenyl]-6-[3-ethyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine?
2-[2-[(5-bromo-2-pyridinyl)oxymethyl]phenyl]-6-[3-ethyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine has a molecular weight of 503.32 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromo-2-pyridinyl)oxymethyl]phenyl]-6-[3-ethyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine is sourced from PubChem (CID 91517973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).