(8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

C50H46F6N12O2 — CID 159803350

IUPAC(8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOc1cc(/C=C/c2nc3n(n2)CCC[C@@H]3c2ccc(C(F)(F)F)cc2)cnc1-n1cnc(C)c1.COc1cc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccc(C(F)(F)F)cc2)cnc1-n1cnc(C)c1
InChIInChI=1S/2C25H23F3N6O/c2*1-16-14-33(15-30-16)24-21(35-2)12-17(13-29-24)5-10-22-31-23-20(4-3-11-34(23)32-22)18-6-8-19(9-7-18)25(26,27)28/h2*5-10,12-15,20H,3-4,11H2,1-2H3/b2*10-5+/t2*20-/m10/s1
InChIKeyNKBNPRRNUPNNNZ-ZKDCUCBCSA-N
MW960.99 g/mol
LogP10.58
Rot. Bonds10

About (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

(8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 159803350) has the molecular formula C50H46F6N12O2 and a molecular weight of 960.99 g/mol. Its IUPAC name is (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name(8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID159803350
Molecular FormulaC50H46F6N12O2
Molecular Weight960.99 g/mol
Exact Mass960.38
IUPAC Name(8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOc1cc(/C=C/c2nc3n(n2)CCC[C@@H]3c2ccc(C(F)(F)F)cc2)cnc1-n1cnc(C)c1.COc1cc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccc(C(F)(F)F)cc2)cnc1-n1cnc(C)c1
InChIInChI=1S/2C25H23F3N6O/c2*1-16-14-33(15-30-16)24-21(35-2)12-17(13-29-24)5-10-22-31-23-20(4-3-11-34(23)32-22)18-6-8-19(9-7-18)25(26,27)28/h2*5-10,12-15,20H,3-4,11H2,1-2H3/b2*10-5+/t2*20-/m10/s1
InChIKeyNKBNPRRNUPNNNZ-ZKDCUCBCSA-N
XLogP10.58
TPSA141.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.99
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine with MolForge

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Related Compounds

E-2212
CID 46854987
(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 49872384
2-((3-(Difluoromethoxy)pyridin-2-yl)methyl)-7-(4-fluorophenyl)-8-(imidazo[l,2-a]pyridin-6-yl)-[1,2,4 triazolo[l,5-c]pyrimidin-5-amine
CID 155371229
2-[2-[8-(Difluoromethoxy)-3-methylimidazo[1,2-a]pyridin-2-yl]cyclopropyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
CID 72710211
US10703755, Example 302
CID 132077157
US20230399342, Example 27
CID 170433480
US20230399342, Example 26
CID 170433779
2-{(E)-2-[6-Methoxy-5-(4-methyl-1H-imidazol-1-yl)pyridin-2-yl]vinyl}-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[1,5-a]pyridine
CID 25213057
6-(3-Methoxypyridin-4-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 151369918
(8R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)pyridin-2-yl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 46912698
(8S)-8-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)pyridin-2-yl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 25210891
(8S)-8-[5-fluoro-2-(trifluoromethyl)phenyl]-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)pyridin-2-yl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 25212198

Frequently Asked Questions

What is the IUPAC name of (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 159803350) is (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is COc1cc(/C=C/c2nc3n(n2)CCC[C@@H]3c2ccc(C(F)(F)F)cc2)cnc1-n1cnc(C)c1.COc1cc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccc(C(F)(F)F)cc2)cnc1-n1cnc(C)c1.
What is the InChIKey of (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is NKBNPRRNUPNNNZ-ZKDCUCBCSA-N. The full InChI is InChI=1S/2C25H23F3N6O/c2*1-16-14-33(15-30-16)24-21(35-2)12-17(13-29-24)5-10-22-31-23-20(4-3-11-34(23)32-22)18-6-8-19(9-7-18)25(26,27)28/h2*5-10,12-15,20H,3-4,11H2,1-2H3/b2*10-5+/t2*20-/m10/s1.
What are the key properties of (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
(8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 960.99 g/mol, XLogP of 10.58, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 159803350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).