6-bromo-3-[2,4-difluoro-3-phenylmethoxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[4,3-b]pyridine

C21H13BrF5N3O — CID 163234912

IUPAC6-bromo-3-[2,4-difluoro-3-phenylmethoxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[4,3-b]pyridine
SMILESCn1nc(-c2cc(C(F)(F)F)c(F)c(OCc3ccccc3)c2F)c2ncc(Br)cc21
InChIInChI=1S/C21H13BrF5N3O/c1-30-15-7-12(22)9-28-19(15)18(29-30)13-8-14(21(25,26)27)17(24)20(16(13)23)31-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyAURBNZMZNNNVTP-UHFFFAOYSA-N
MW498.25 g/mol
LogP6.27
Rot. Bonds4

About 6-bromo-3-[2,4-difluoro-3-phenylmethoxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[4,3-b]pyridine

6-bromo-3-[2,4-difluoro-3-phenylmethoxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[4,3-b]pyridine (PubChem CID 163234912) has the molecular formula C21H13BrF5N3O and a molecular weight of 498.25 g/mol. Its IUPAC name is 6-bromo-3-[2,4-difluoro-3-phenylmethoxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[4,3-b]pyridine.

Molecular Properties

Compound Name6-bromo-3-[2,4-difluoro-3-phenylmethoxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[4,3-b]pyridine
PubChem CID163234912
Molecular FormulaC21H13BrF5N3O
Molecular Weight498.25 g/mol
Exact Mass497.02
IUPAC Name6-bromo-3-[2,4-difluoro-3-phenylmethoxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[4,3-b]pyridine
SMILESCn1nc(-c2cc(C(F)(F)F)c(F)c(OCc3ccccc3)c2F)c2ncc(Br)cc21
InChIInChI=1S/C21H13BrF5N3O/c1-30-15-7-12(22)9-28-19(15)18(29-30)13-8-14(21(25,26)27)17(24)20(16(13)23)31-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyAURBNZMZNNNVTP-UHFFFAOYSA-N
XLogP6.27
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.25
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-bromo-3-[2,4-difluoro-3-phenylmethoxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[4,3-b]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 6-bromo-3-[2,4-difluoro-3-phenylmethoxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[4,3-b]pyridine?
The IUPAC name of 6-bromo-3-[2,4-difluoro-3-phenylmethoxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[4,3-b]pyridine (CID 163234912) is 6-bromo-3-[2,4-difluoro-3-phenylmethoxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[4,3-b]pyridine.
What is the SMILES notation for 6-bromo-3-[2,4-difluoro-3-phenylmethoxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[4,3-b]pyridine?
The canonical SMILES for 6-bromo-3-[2,4-difluoro-3-phenylmethoxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[4,3-b]pyridine is Cn1nc(-c2cc(C(F)(F)F)c(F)c(OCc3ccccc3)c2F)c2ncc(Br)cc21.
What is the InChIKey of 6-bromo-3-[2,4-difluoro-3-phenylmethoxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[4,3-b]pyridine?
The InChIKey is AURBNZMZNNNVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF5N3O/c1-30-15-7-12(22)9-28-19(15)18(29-30)13-8-14(21(25,26)27)17(24)20(16(13)23)31-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of 6-bromo-3-[2,4-difluoro-3-phenylmethoxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[4,3-b]pyridine?
6-bromo-3-[2,4-difluoro-3-phenylmethoxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[4,3-b]pyridine has a molecular weight of 498.25 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2,4-difluoro-3-phenylmethoxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[4,3-b]pyridine is sourced from PubChem (CID 163234912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).