tert-butyl 3-[3-ethenyl-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

C25H26F2N4O3 — CID 167376495

IUPACtert-butyl 3-[3-ethenyl-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESC=Cc1cc(-c2nnc3n2CCN(C(=O)OC(C)(C)C)C3)cc(F)c1-c1c(F)cccc1OC
InChIInChI=1S/C25H26F2N4O3/c1-6-15-12-16(13-18(27)21(15)22-17(26)8-7-9-19(22)33-5)23-29-28-20-14-30(10-11-31(20)23)24(32)34-25(2,3)4/h6-9,12-13H,1,10-11,14H2,2-5H3
InChIKeyPUJOHVIEEIKXNP-UHFFFAOYSA-N
MW468.50 g/mol
LogP5.29
Rot. Bonds4

About tert-butyl 3-[3-ethenyl-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

tert-butyl 3-[3-ethenyl-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 167376495) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is tert-butyl 3-[3-ethenyl-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-ethenyl-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID167376495
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Nametert-butyl 3-[3-ethenyl-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESC=Cc1cc(-c2nnc3n2CCN(C(=O)OC(C)(C)C)C3)cc(F)c1-c1c(F)cccc1OC
InChIInChI=1S/C25H26F2N4O3/c1-6-15-12-16(13-18(27)21(15)22-17(26)8-7-9-19(22)33-5)23-29-28-20-14-30(10-11-31(20)23)24(32)34-25(2,3)4/h6-9,12-13H,1,10-11,14H2,2-5H3
InChIKeyPUJOHVIEEIKXNP-UHFFFAOYSA-N
XLogP5.29
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[3-ethenyl-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

2-(4-fluorophenyl)-1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 134793560
methyl 3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 134794918
8-(3,4-difluorophenyl)-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 70805522
2-[3,5-Bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 71585923
(2-ethenyl-4-fluorophenyl)-[3-(2-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 121419849
7-[[4-[(2,3-dimethylphenoxy)methyl]phenyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 123633491
8-(3,4-difluorophenyl)-8-ethoxy-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
CID 144340415
1-[2-[5-(4-Fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279517
1-[2-[5-(5-Fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279641
tert-butyl 3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 156514375
1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514378
1-[3-[3-ethenyl-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514385

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-ethenyl-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 3-[3-ethenyl-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 167376495) is tert-butyl 3-[3-ethenyl-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-ethenyl-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 3-[3-ethenyl-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is C=Cc1cc(-c2nnc3n2CCN(C(=O)OC(C)(C)C)C3)cc(F)c1-c1c(F)cccc1OC.
What is the InChIKey of tert-butyl 3-[3-ethenyl-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is PUJOHVIEEIKXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c1-6-15-12-16(13-18(27)21(15)22-17(26)8-7-9-19(22)33-5)23-29-28-20-14-30(10-11-31(20)23)24(32)34-25(2,3)4/h6-9,12-13H,1,10-11,14H2,2-5H3.
What are the key properties of tert-butyl 3-[3-ethenyl-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 3-[3-ethenyl-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 468.50 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-ethenyl-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 167376495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).