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

C23H23ClF2N4O3 — CID 156514375

IUPACtert-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
SMILESCOc1cccc(F)c1-c1c(F)cc(-c2nnc3n2CCN(C(=O)OC(C)(C)C)C3)cc1Cl
InChIInChI=1S/C23H23ClF2N4O3/c1-23(2,3)33-22(31)29-8-9-30-18(12-29)27-28-21(30)13-10-14(24)19(16(26)11-13)20-15(25)6-5-7-17(20)32-4/h5-7,10-11H,8-9,12H2,1-4H3
InChIKeyKJZSSVRRYOTBFY-UHFFFAOYSA-N
MW476.91 g/mol
LogP5.30
Rot. Bonds3

About 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

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 (PubChem CID 156514375) has the molecular formula C23H23ClF2N4O3 and a molecular weight of 476.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID156514375
Molecular FormulaC23H23ClF2N4O3
Molecular Weight476.91 g/mol
Exact Mass476.14
IUPAC Nametert-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
SMILESCOc1cccc(F)c1-c1c(F)cc(-c2nnc3n2CCN(C(=O)OC(C)(C)C)C3)cc1Cl
InChIInChI=1S/C23H23ClF2N4O3/c1-23(2,3)33-22(31)29-8-9-30-18(12-29)27-28-21(30)13-10-14(24)19(16(26)11-13)20-15(25)6-5-7-17(20)32-4/h5-7,10-11H,8-9,12H2,1-4H3
InChIKeyKJZSSVRRYOTBFY-UHFFFAOYSA-N
XLogP5.30
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.91
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(2-chloro-4-fluorophenyl)-[3-(2-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 66599498
2-(3-chlorophenyl)-1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 134794270
5-[4-[8-[4-Chloro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-4,5-dihydro-1,3-oxazole
CID 67953752
8-(4-chloro-3-fluorophenyl)-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
CID 144340420
1-[3-[3-chloro-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 156498614
3-[3-Chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 156514376
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-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-fluoroprop-2-en-1-one
CID 156514381
1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514395
1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514396
1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-fluorophenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514397
1-[3-[3-chloro-4-(3-chloro-2-fluoro-6-hydroxyphenyl)-5-fluorophenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514398

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(F)c1-c1c(F)cc(-c2nnc3n2CCN(C(=O)OC(C)(C)C)C3)cc1Cl.
What is the InChIKey of 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?
The InChIKey is KJZSSVRRYOTBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N4O3/c1-23(2,3)33-22(31)29-8-9-30-18(12-29)27-28-21(30)13-10-14(24)19(16(26)11-13)20-15(25)6-5-7-17(20)32-4/h5-7,10-11H,8-9,12H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 476.91 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156514375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).