tert-butyl 3-[5-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

C25H26FN7O4 — CID 169206933

IUPACtert-butyl 3-[5-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCc1onc(-c2ccc(F)cc2)c1COc1cnc(-c2nnc3n2CCN(C(=O)OC(C)(C)C)C3)cn1
InChIInChI=1S/C25H26FN7O4/c1-15-18(22(31-37-15)16-5-7-17(26)8-6-16)14-35-21-12-27-19(11-28-21)23-30-29-20-13-32(9-10-33(20)23)24(34)36-25(2,3)4/h5-8,11-12H,9-10,13-14H2,1-4H3
InChIKeyLEGDNEOHLHYTRD-UHFFFAOYSA-N
MW507.53 g/mol
LogP4.17
Rot. Bonds5

About tert-butyl 3-[5-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

tert-butyl 3-[5-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 169206933) has the molecular formula C25H26FN7O4 and a molecular weight of 507.53 g/mol. Its IUPAC name is tert-butyl 3-[5-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID169206933
Molecular FormulaC25H26FN7O4
Molecular Weight507.53 g/mol
Exact Mass507.20
IUPAC Nametert-butyl 3-[5-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCc1onc(-c2ccc(F)cc2)c1COc1cnc(-c2nnc3n2CCN(C(=O)OC(C)(C)C)C3)cn1
InChIInChI=1S/C25H26FN7O4/c1-15-18(22(31-37-15)16-5-7-17(26)8-6-16)14-35-21-12-27-19(11-28-21)23-30-29-20-13-32(9-10-33(20)23)24(34)36-25(2,3)4/h5-8,11-12H,9-10,13-14H2,1-4H3
InChIKeyLEGDNEOHLHYTRD-UHFFFAOYSA-N
XLogP4.17
TPSA121.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[5-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 3-[5-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 169206933) is tert-butyl 3-[5-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is Cc1onc(-c2ccc(F)cc2)c1COc1cnc(-c2nnc3n2CCN(C(=O)OC(C)(C)C)C3)cn1.
What is the InChIKey of tert-butyl 3-[5-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is LEGDNEOHLHYTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O4/c1-15-18(22(31-37-15)16-5-7-17(26)8-6-16)14-35-21-12-27-19(11-28-21)23-30-29-20-13-32(9-10-33(20)23)24(34)36-25(2,3)4/h5-8,11-12H,9-10,13-14H2,1-4H3.
What are the key properties of tert-butyl 3-[5-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 3-[5-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 507.53 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 169206933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).