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

C50H44F4N12O4 — CID 162095653

IUPAC(8R)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@@H]4c3cccc4c3OC(F)(F)O4)nc2C)cn1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@H]4c3cccc4c3OC(F)(F)O4)nc2C)cn1
InChIInChI=1S/2C25H22F2N6O2/c2*1-15-13-32(14-28-15)20-10-8-17(29-16(20)2)9-11-22-30-24-19(6-4-12-33(24)31-22)18-5-3-7-21-23(18)35-25(26,27)34-21/h2*3,5,7-11,13-14,19H,4,6,12H2,1-2H3/b2*11-9+/t2*19-/m10/s1
InChIKeyZEFFPEMBBFYWSK-YQOYZSIDSA-N
MW952.97 g/mol
LogP9.79
Rot. Bonds8

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

(8R)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 162095653) has the molecular formula C50H44F4N12O4 and a molecular weight of 952.97 g/mol. Its IUPAC name is (8R)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name(8R)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID162095653
Molecular FormulaC50H44F4N12O4
Molecular Weight952.97 g/mol
Exact Mass952.35
IUPAC Name(8R)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@@H]4c3cccc4c3OC(F)(F)O4)nc2C)cn1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@H]4c3cccc4c3OC(F)(F)O4)nc2C)cn1
InChIInChI=1S/2C25H22F2N6O2/c2*1-15-13-32(14-28-15)20-10-8-17(29-16(20)2)9-11-22-30-24-19(6-4-12-33(24)31-22)18-5-3-7-21-23(18)35-25(26,27)34-21/h2*3,5,7-11,13-14,19H,4,6,12H2,1-2H3/b2*11-9+/t2*19-/m10/s1
InChIKeyZEFFPEMBBFYWSK-YQOYZSIDSA-N
XLogP9.79
TPSA159.76 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.97
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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

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Related Compounds

2-(1,3-Benzodioxol-4-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 127034932
2-(1,3-Benzodioxol-4-yl)-3-pyridin-4-yl-6-(3,4,5-trimethylpiperazin-1-yl)imidazo[1,2-b]pyridazine
CID 127035118
2-(1,3-Benzodioxol-4-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-3-ylimidazo[1,2-b]pyridazine
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(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-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 57609212
(8R)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-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 57609231
(8R)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 58105125
(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 58105180
8-(2,2-difluoro-1,3-benzodioxol-4-yl)-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 66839675
8-(2,2-Difluoro-1,3-benzodioxol-4-yl)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66839676
(8R)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 90800536
(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
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2-[7-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1-ethylimidazo[4,5-c]pyridin-2-yl]-1,2,4-triazol-3-amine
CID 118661041

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of (8R)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 162095653) is (8R)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for (8R)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for (8R)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@@H]4c3cccc4c3OC(F)(F)O4)nc2C)cn1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@H]4c3cccc4c3OC(F)(F)O4)nc2C)cn1.
What is the InChIKey of (8R)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is ZEFFPEMBBFYWSK-YQOYZSIDSA-N. The full InChI is InChI=1S/2C25H22F2N6O2/c2*1-15-13-32(14-28-15)20-10-8-17(29-16(20)2)9-11-22-30-24-19(6-4-12-33(24)31-22)18-5-3-7-21-23(18)35-25(26,27)34-21/h2*3,5,7-11,13-14,19H,4,6,12H2,1-2H3/b2*11-9+/t2*19-/m10/s1.
What are the key properties of (8R)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
(8R)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 952.97 g/mol, XLogP of 9.79, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 162095653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).