2-[3-[4-chloro-3-[[5-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]amino]phenyl]-5-methylpyrazol-1-yl]ethanol

C23H22ClFN6O2 — CID 67043634

IUPAC2-[3-[4-chloro-3-[[5-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]amino]phenyl]-5-methylpyrazol-1-yl]ethanol
SMILESCc1cc(-c2ccc(Cl)c(Nc3nnc4n3C(c3ccc(F)cc3)COC4)c2)nn1CCO
InChIInChI=1S/C23H22ClFN6O2/c1-14-10-19(29-30(14)8-9-32)16-4-7-18(24)20(11-16)26-23-28-27-22-13-33-12-21(31(22)23)15-2-5-17(25)6-3-15/h2-7,10-11,21,32H,8-9,12-13H2,1H3,(H,26,28)
InChIKeyJXHYJDFCHJALRT-UHFFFAOYSA-N
MW468.92 g/mol
LogP4.10
Rot. Bonds6

About 2-[3-[4-chloro-3-[[5-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]amino]phenyl]-5-methylpyrazol-1-yl]ethanol

2-[3-[4-chloro-3-[[5-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]amino]phenyl]-5-methylpyrazol-1-yl]ethanol (PubChem CID 67043634) has the molecular formula C23H22ClFN6O2 and a molecular weight of 468.92 g/mol. Its IUPAC name is 2-[3-[4-chloro-3-[[5-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]amino]phenyl]-5-methylpyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[4-chloro-3-[[5-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]amino]phenyl]-5-methylpyrazol-1-yl]ethanol
PubChem CID67043634
Molecular FormulaC23H22ClFN6O2
Molecular Weight468.92 g/mol
Exact Mass468.15
IUPAC Name2-[3-[4-chloro-3-[[5-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]amino]phenyl]-5-methylpyrazol-1-yl]ethanol
SMILESCc1cc(-c2ccc(Cl)c(Nc3nnc4n3C(c3ccc(F)cc3)COC4)c2)nn1CCO
InChIInChI=1S/C23H22ClFN6O2/c1-14-10-19(29-30(14)8-9-32)16-4-7-18(24)20(11-16)26-23-28-27-22-13-33-12-21(31(22)23)15-2-5-17(25)6-3-15/h2-7,10-11,21,32H,8-9,12-13H2,1H3,(H,26,28)
InChIKeyJXHYJDFCHJALRT-UHFFFAOYSA-N
XLogP4.10
TPSA90.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[4-chloro-3-[[5-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]amino]phenyl]-5-methylpyrazol-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-chloro-3-[[5-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]amino]phenyl]-5-methylpyrazol-1-yl]ethanol?
The IUPAC name of 2-[3-[4-chloro-3-[[5-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]amino]phenyl]-5-methylpyrazol-1-yl]ethanol (CID 67043634) is 2-[3-[4-chloro-3-[[5-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]amino]phenyl]-5-methylpyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-[4-chloro-3-[[5-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]amino]phenyl]-5-methylpyrazol-1-yl]ethanol?
The canonical SMILES for 2-[3-[4-chloro-3-[[5-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]amino]phenyl]-5-methylpyrazol-1-yl]ethanol is Cc1cc(-c2ccc(Cl)c(Nc3nnc4n3C(c3ccc(F)cc3)COC4)c2)nn1CCO.
What is the InChIKey of 2-[3-[4-chloro-3-[[5-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]amino]phenyl]-5-methylpyrazol-1-yl]ethanol?
The InChIKey is JXHYJDFCHJALRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O2/c1-14-10-19(29-30(14)8-9-32)16-4-7-18(24)20(11-16)26-23-28-27-22-13-33-12-21(31(22)23)15-2-5-17(25)6-3-15/h2-7,10-11,21,32H,8-9,12-13H2,1H3,(H,26,28).
What are the key properties of 2-[3-[4-chloro-3-[[5-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]amino]phenyl]-5-methylpyrazol-1-yl]ethanol?
2-[3-[4-chloro-3-[[5-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]amino]phenyl]-5-methylpyrazol-1-yl]ethanol has a molecular weight of 468.92 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-chloro-3-[[5-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]amino]phenyl]-5-methylpyrazol-1-yl]ethanol is sourced from PubChem (CID 67043634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).