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

C50H46F6N12O2 — CID 162231275

IUPAC[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol
SMILESCc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@@H]4c3ccccc3C(F)(F)F)nc2CO)cn1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@H]4c3ccccc3C(F)(F)F)nc2CO)cn1
InChIInChI=1S/2C25H23F3N6O/c2*1-16-13-33(15-29-16)22-10-8-17(30-21(22)14-35)9-11-23-31-24-19(6-4-12-34(24)32-23)18-5-2-3-7-20(18)25(26,27)28/h2*2-3,5,7-11,13,15,19,35H,4,6,12,14H2,1H3/b2*11-9+/t2*19-/m10/s1
InChIKeyZVLRACRAZZOMIY-YQOYZSIDSA-N
MW960.99 g/mol
LogP9.55
Rot. Bonds10

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

[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol (PubChem CID 162231275) has the molecular formula C50H46F6N12O2 and a molecular weight of 960.99 g/mol. Its IUPAC name is [3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol
PubChem CID162231275
Molecular FormulaC50H46F6N12O2
Molecular Weight960.99 g/mol
Exact Mass960.38
IUPAC Name[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol
SMILESCc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@@H]4c3ccccc3C(F)(F)F)nc2CO)cn1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@H]4c3ccccc3C(F)(F)F)nc2CO)cn1
InChIInChI=1S/2C25H23F3N6O/c2*1-16-13-33(15-29-16)22-10-8-17(30-21(22)14-35)9-11-23-31-24-19(6-4-12-34(24)32-23)18-5-2-3-7-20(18)25(26,27)28/h2*2-3,5,7-11,13,15,19,35H,4,6,12,14H2,1H3/b2*11-9+/t2*19-/m10/s1
InChIKeyZVLRACRAZZOMIY-YQOYZSIDSA-N
XLogP9.55
TPSA163.30 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.99
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

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Related Compounds

(S)-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol
CID 118032867
(R)-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol
CID 118032868
(1S)-1-(5-fluoro-2-pyridinyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032885
(1R)-1-(5-fluoro-2-pyridinyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032888
[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol
CID 58105055
(8R)-2-[(E)-2-[5-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol
CID 58105097
(8S)-2-[(E)-2-[5-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol
CID 58105103
(8R)-8-(3,5-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol
CID 58105171
(8S)-8-(3,5-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol
CID 58105175
[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol
CID 58105202
[3-(4-methylimidazol-1-yl)-6-[(E)-2-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol
CID 58351059
[3-(4-Methylimidazol-1-yl)-6-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-pyridinyl]methanol
CID 67799881

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol?
The IUPAC name of [3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol (CID 162231275) is [3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol.
What is the SMILES notation for [3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol?
The canonical SMILES for [3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol is Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@@H]4c3ccccc3C(F)(F)F)nc2CO)cn1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@H]4c3ccccc3C(F)(F)F)nc2CO)cn1.
What is the InChIKey of [3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol?
The InChIKey is ZVLRACRAZZOMIY-YQOYZSIDSA-N. The full InChI is InChI=1S/2C25H23F3N6O/c2*1-16-13-33(15-29-16)22-10-8-17(30-21(22)14-35)9-11-23-31-24-19(6-4-12-34(24)32-23)18-5-2-3-7-20(18)25(26,27)28/h2*2-3,5,7-11,13,15,19,35H,4,6,12,14H2,1H3/b2*11-9+/t2*19-/m10/s1.
What are the key properties of [3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol?
[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol has a molecular weight of 960.99 g/mol, XLogP of 9.55, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol is sourced from PubChem (CID 162231275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).