(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

C24H21F3N6O — CID 58105097

IUPAC(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
SMILESCc1cn(-c2ncc(/C=C/c3nc4n(n3)CCC[C@@]4(O)c3cc(F)c(F)c(F)c3)cc2C)cn1
InChIInChI=1S/C24H21F3N6O/c1-14-8-16(11-28-22(14)32-12-15(2)29-13-32)4-5-20-30-23-24(34,6-3-7-33(23)31-20)17-9-18(25)21(27)19(26)10-17/h4-5,8-13,34H,3,6-7H2,1-2H3/b5-4+/t24-/m1/s1
InChIKeyLEFDUZWCQJTZJZ-MCCBOCGNSA-N
MW466.47 g/mol
LogP4.09
Rot. Bonds4

About (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

(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 (PubChem CID 58105097) has the molecular formula C24H21F3N6O and a molecular weight of 466.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58105097
Molecular FormulaC24H21F3N6O
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name(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
SMILESCc1cn(-c2ncc(/C=C/c3nc4n(n3)CCC[C@@]4(O)c3cc(F)c(F)c(F)c3)cc2C)cn1
InChIInChI=1S/C24H21F3N6O/c1-14-8-16(11-28-22(14)32-12-15(2)29-13-32)4-5-20-30-23-24(34,6-3-7-33(23)31-20)17-9-18(25)21(27)19(26)10-17/h4-5,8-13,34H,3,6-7H2,1-2H3/b5-4+/t24-/m1/s1
InChIKeyLEFDUZWCQJTZJZ-MCCBOCGNSA-N
XLogP4.09
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cn(-c2ncc(/C=C/c3nc4n(n3)CCC[C@@]4(O)c3cc(F)c(F)c(F)c3)cc2C)cn1.
What is the InChIKey of (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?
The InChIKey is LEFDUZWCQJTZJZ-MCCBOCGNSA-N. The full InChI is InChI=1S/C24H21F3N6O/c1-14-8-16(11-28-22(14)32-12-15(2)29-13-32)4-5-20-30-23-24(34,6-3-7-33(23)31-20)17-9-18(25)21(27)19(26)10-17/h4-5,8-13,34H,3,6-7H2,1-2H3/b5-4+/t24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 466.47 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58105097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).