3-[difluoro-[(3-pyridin-3-ylphenyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine

C26H17F5N4O2 — CID 66849846

IUPAC3-[difluoro-[(3-pyridin-3-ylphenyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)OCc4cccc(-c5cccnc5)c4)n3c2)cc1
InChIInChI=1S/C26H17F5N4O2/c27-25(28,36-16-17-3-1-4-19(13-17)20-5-2-12-32-14-20)24-34-33-23-11-8-21(15-35(23)24)18-6-9-22(10-7-18)37-26(29,30)31/h1-15H,16H2
InChIKeyDDXXNNBRNCNVIJ-UHFFFAOYSA-N
MW512.44 g/mol
LogP6.62
Rot. Bonds7

About 3-[difluoro-[(3-pyridin-3-ylphenyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine

3-[difluoro-[(3-pyridin-3-ylphenyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 66849846) has the molecular formula C26H17F5N4O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is 3-[difluoro-[(3-pyridin-3-ylphenyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[difluoro-[(3-pyridin-3-ylphenyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID66849846
Molecular FormulaC26H17F5N4O2
Molecular Weight512.44 g/mol
Exact Mass512.13
IUPAC Name3-[difluoro-[(3-pyridin-3-ylphenyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)OCc4cccc(-c5cccnc5)c4)n3c2)cc1
InChIInChI=1S/C26H17F5N4O2/c27-25(28,36-16-17-3-1-4-19(13-17)20-5-2-12-32-14-20)24-34-33-23-11-8-21(15-35(23)24)18-6-9-22(10-7-18)37-26(29,30)31/h1-15H,16H2
InChIKeyDDXXNNBRNCNVIJ-UHFFFAOYSA-N
XLogP6.62
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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9-[(3-Ethoxy-2-pyridinyl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-[(3-pyridin-3-ylphenyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[difluoro-[(3-pyridin-3-ylphenyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 66849846) is 3-[difluoro-[(3-pyridin-3-ylphenyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[difluoro-[(3-pyridin-3-ylphenyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[difluoro-[(3-pyridin-3-ylphenyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine is FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)OCc4cccc(-c5cccnc5)c4)n3c2)cc1.
What is the InChIKey of 3-[difluoro-[(3-pyridin-3-ylphenyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is DDXXNNBRNCNVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F5N4O2/c27-25(28,36-16-17-3-1-4-19(13-17)20-5-2-12-32-14-20)24-34-33-23-11-8-21(15-35(23)24)18-6-9-22(10-7-18)37-26(29,30)31/h1-15H,16H2.
What are the key properties of 3-[difluoro-[(3-pyridin-3-ylphenyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine?
3-[difluoro-[(3-pyridin-3-ylphenyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 512.44 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-[(3-pyridin-3-ylphenyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 66849846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).