5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole

C37H32F3N5O5 — CID 178143997

IUPAC5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole
SMILESCOc1ccc(COc2cc(-c3nnc(Cc4cc(F)c(-c5cccc(OCc6ccc(C)cc6F)n5)cc4F)n3[C@@H]3CCOC3)on2)cc1
InChIInChI=1S/C37H32F3N5O5/c1-22-6-9-24(29(38)14-22)20-49-35-5-3-4-32(41-35)28-17-30(39)25(15-31(28)40)16-34-42-43-37(45(34)26-12-13-47-21-26)33-18-36(44-50-33)48-19-23-7-10-27(46-2)11-8-23/h3-11,14-15,17-18,26H,12-13,16,19-21H2,1-2H3/t26-/m1/s1
InChIKeyBIPYZKQKTGVRNI-AREMUKBSSA-N
MW683.69 g/mol
LogP7.44
Rot. Bonds12

About 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole

5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole (PubChem CID 178143997) has the molecular formula C37H32F3N5O5 and a molecular weight of 683.69 g/mol. Its IUPAC name is 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole
PubChem CID178143997
Molecular FormulaC37H32F3N5O5
Molecular Weight683.69 g/mol
Exact Mass683.24
IUPAC Name5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole
SMILESCOc1ccc(COc2cc(-c3nnc(Cc4cc(F)c(-c5cccc(OCc6ccc(C)cc6F)n5)cc4F)n3[C@@H]3CCOC3)on2)cc1
InChIInChI=1S/C37H32F3N5O5/c1-22-6-9-24(29(38)14-22)20-49-35-5-3-4-32(41-35)28-17-30(39)25(15-31(28)40)16-34-42-43-37(45(34)26-12-13-47-21-26)33-18-36(44-50-33)48-19-23-7-10-27(46-2)11-8-23/h3-11,14-15,17-18,26H,12-13,16,19-21H2,1-2H3/t26-/m1/s1
InChIKeyBIPYZKQKTGVRNI-AREMUKBSSA-N
XLogP7.44
TPSA106.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.69
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole?
The IUPAC name of 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole (CID 178143997) is 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole.
What is the SMILES notation for 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole?
The canonical SMILES for 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole is COc1ccc(COc2cc(-c3nnc(Cc4cc(F)c(-c5cccc(OCc6ccc(C)cc6F)n5)cc4F)n3[C@@H]3CCOC3)on2)cc1.
What is the InChIKey of 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole?
The InChIKey is BIPYZKQKTGVRNI-AREMUKBSSA-N. The full InChI is InChI=1S/C37H32F3N5O5/c1-22-6-9-24(29(38)14-22)20-49-35-5-3-4-32(41-35)28-17-30(39)25(15-31(28)40)16-34-42-43-37(45(34)26-12-13-47-21-26)33-18-36(44-50-33)48-19-23-7-10-27(46-2)11-8-23/h3-11,14-15,17-18,26H,12-13,16,19-21H2,1-2H3/t26-/m1/s1.
What are the key properties of 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole?
5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole has a molecular weight of 683.69 g/mol, XLogP of 7.44, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole is sourced from PubChem (CID 178143997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).