[(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol;[(8R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol

C52H48F6N10O2 — CID 157358891

IUPAC[(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol;[(8R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol
SMILESCc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@@]4(CO)c3cc(F)c(F)c(F)c3)cc2C)cn1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@]4(CO)c3cc(F)c(F)c(F)c3)cc2C)cn1
InChIInChI=1S/2C26H24F3N5O/c2*1-16-10-18(4-6-22(16)33-13-17(2)30-15-33)5-7-23-31-25-26(14-35,8-3-9-34(25)32-23)19-11-20(27)24(29)21(28)12-19/h2*4-7,10-13,15,35H,3,8-9,14H2,1-2H3/b2*7-5+/t2*26-/m10/s1
InChIKeyBIKFJNVKBJZNAM-WQLNWONBSA-N
MW959.01 g/mol
LogP9.48
Rot. Bonds10

About [(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol;[(8R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol

[(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol;[(8R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol (PubChem CID 157358891) has the molecular formula C52H48F6N10O2 and a molecular weight of 959.01 g/mol. Its IUPAC name is [(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol;[(8R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol.

Molecular Properties

Compound Name[(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol;[(8R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol
PubChem CID157358891
Molecular FormulaC52H48F6N10O2
Molecular Weight959.01 g/mol
Exact Mass958.39
IUPAC Name[(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol;[(8R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol
SMILESCc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@@]4(CO)c3cc(F)c(F)c(F)c3)cc2C)cn1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@]4(CO)c3cc(F)c(F)c(F)c3)cc2C)cn1
InChIInChI=1S/2C26H24F3N5O/c2*1-16-10-18(4-6-22(16)33-13-17(2)30-15-33)5-7-23-31-25-26(14-35,8-3-9-34(25)32-23)19-11-20(27)24(29)21(28)12-19/h2*4-7,10-13,15,35H,3,8-9,14H2,1-2H3/b2*7-5+/t2*26-/m10/s1
InChIKeyBIKFJNVKBJZNAM-WQLNWONBSA-N
XLogP9.48
TPSA137.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.01
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol;[(8R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol?
The IUPAC name of [(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol;[(8R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol (CID 157358891) is [(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol;[(8R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol.
What is the SMILES notation for [(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol;[(8R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol?
The canonical SMILES for [(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol;[(8R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol is Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@@]4(CO)c3cc(F)c(F)c(F)c3)cc2C)cn1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@]4(CO)c3cc(F)c(F)c(F)c3)cc2C)cn1.
What is the InChIKey of [(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol;[(8R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol?
The InChIKey is BIKFJNVKBJZNAM-WQLNWONBSA-N. The full InChI is InChI=1S/2C26H24F3N5O/c2*1-16-10-18(4-6-22(16)33-13-17(2)30-15-33)5-7-23-31-25-26(14-35,8-3-9-34(25)32-23)19-11-20(27)24(29)21(28)12-19/h2*4-7,10-13,15,35H,3,8-9,14H2,1-2H3/b2*7-5+/t2*26-/m10/s1.
What are the key properties of [(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol;[(8R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol?
[(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol;[(8R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol has a molecular weight of 959.01 g/mol, XLogP of 9.48, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol;[(8R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol is sourced from PubChem (CID 157358891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).