(6R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol

C25H22F3N5O — CID 58189468

IUPAC(6R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol
SMILESCc1cn(-c2ccc(/C=C/c3nc4n(n3)C[C@H](O)CC4c3cc(F)c(F)c(F)c3)cc2C)cn1
InChIInChI=1S/C25H22F3N5O/c1-14-7-16(3-5-22(14)32-11-15(2)29-13-32)4-6-23-30-25-19(10-18(34)12-33(25)31-23)17-8-20(26)24(28)21(27)9-17/h3-9,11,13,18-19,34H,10,12H2,1-2H3/b6-4+/t18-,19?/m1/s1
InChIKeyJVQTTZKKRSLSCG-HLBVXXFVSA-N
MW465.48 g/mol
LogP4.56
Rot. Bonds4

About (6R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol

(6R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol (PubChem CID 58189468) has the molecular formula C25H22F3N5O and a molecular weight of 465.48 g/mol. Its IUPAC name is (6R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol.

Molecular Properties

Compound Name(6R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol
PubChem CID58189468
Molecular FormulaC25H22F3N5O
Molecular Weight465.48 g/mol
Exact Mass465.18
IUPAC Name(6R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol
SMILESCc1cn(-c2ccc(/C=C/c3nc4n(n3)C[C@H](O)CC4c3cc(F)c(F)c(F)c3)cc2C)cn1
InChIInChI=1S/C25H22F3N5O/c1-14-7-16(3-5-22(14)32-11-15(2)29-13-32)4-6-23-30-25-19(10-18(34)12-33(25)31-23)17-8-20(26)24(28)21(27)9-17/h3-9,11,13,18-19,34H,10,12H2,1-2H3/b6-4+/t18-,19?/m1/s1
InChIKeyJVQTTZKKRSLSCG-HLBVXXFVSA-N
XLogP4.56
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol?
The IUPAC name of (6R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol (CID 58189468) is (6R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol.
What is the SMILES notation for (6R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol?
The canonical SMILES for (6R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol is Cc1cn(-c2ccc(/C=C/c3nc4n(n3)C[C@H](O)CC4c3cc(F)c(F)c(F)c3)cc2C)cn1.
What is the InChIKey of (6R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol?
The InChIKey is JVQTTZKKRSLSCG-HLBVXXFVSA-N. The full InChI is InChI=1S/C25H22F3N5O/c1-14-7-16(3-5-22(14)32-11-15(2)29-13-32)4-6-23-30-25-19(10-18(34)12-33(25)31-23)17-8-20(26)24(28)21(27)9-17/h3-9,11,13,18-19,34H,10,12H2,1-2H3/b6-4+/t18-,19?/m1/s1.
What are the key properties of (6R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol?
(6R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol has a molecular weight of 465.48 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol is sourced from PubChem (CID 58189468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).