1-[8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol

C26H26F2N4O3 — CID 66604129

IUPAC1-[8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol
SMILESCOc1cc(-c2nnc3n2CCCC3(Cc2ccc(F)c(F)c2)C(C)O)ccc1-c1cnc(C)o1
InChIInChI=1S/C26H26F2N4O3/c1-15(33)26(13-17-5-8-20(27)21(28)11-17)9-4-10-32-24(30-31-25(26)32)18-6-7-19(22(12-18)34-3)23-14-29-16(2)35-23/h5-8,11-12,14-15,33H,4,9-10,13H2,1-3H3
InChIKeyMULFOWUREBHWMF-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.85
Rot. Bonds6

About 1-[8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol

1-[8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol (PubChem CID 66604129) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is 1-[8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol.

Molecular Properties

Compound Name1-[8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol
PubChem CID66604129
Molecular FormulaC26H26F2N4O3
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name1-[8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol
SMILESCOc1cc(-c2nnc3n2CCCC3(Cc2ccc(F)c(F)c2)C(C)O)ccc1-c1cnc(C)o1
InChIInChI=1S/C26H26F2N4O3/c1-15(33)26(13-17-5-8-20(27)21(28)11-17)9-4-10-32-24(30-31-25(26)32)18-6-7-19(22(12-18)34-3)23-14-29-16(2)35-23/h5-8,11-12,14-15,33H,4,9-10,13H2,1-3H3
InChIKeyMULFOWUREBHWMF-UHFFFAOYSA-N
XLogP4.85
TPSA86.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol?
The IUPAC name of 1-[8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol (CID 66604129) is 1-[8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol.
What is the SMILES notation for 1-[8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol?
The canonical SMILES for 1-[8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol is COc1cc(-c2nnc3n2CCCC3(Cc2ccc(F)c(F)c2)C(C)O)ccc1-c1cnc(C)o1.
What is the InChIKey of 1-[8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol?
The InChIKey is MULFOWUREBHWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c1-15(33)26(13-17-5-8-20(27)21(28)11-17)9-4-10-32-24(30-31-25(26)32)18-6-7-19(22(12-18)34-3)23-14-29-16(2)35-23/h5-8,11-12,14-15,33H,4,9-10,13H2,1-3H3.
What are the key properties of 1-[8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol?
1-[8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol has a molecular weight of 480.52 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol is sourced from PubChem (CID 66604129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).