(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

C25H22F2N6O2 — CID 58105180

IUPAC(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
InChIInChI=1S/C25H22F2N6O2/c1-15-13-32(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/h3,5,7-11,13-14,19H,4,6,12H2,1-2H3/b11-9+/t19-/m0/s1
InChIKeyLYEHIRVXVKKVML-JARZOMNASA-N
MW476.49 g/mol
LogP4.89
Rot. Bonds4

About (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

(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 58105180) has the molecular formula C25H22F2N6O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is (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(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 CID58105180
Molecular FormulaC25H22F2N6O2
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name(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
InChIInChI=1S/C25H22F2N6O2/c1-15-13-32(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/h3,5,7-11,13-14,19H,4,6,12H2,1-2H3/b11-9+/t19-/m0/s1
InChIKeyLYEHIRVXVKKVML-JARZOMNASA-N
XLogP4.89
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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

E-2212
CID 46854987
Lmtk3-IN-1
CID 138454301
2-((4-(2-methoxy-4-(trifluoromethyl)phenyl)piperidin-1-yl)methyl)-1-methyl-1H-imidazo[4,5-b]pyridine
CID 25008958
CID 46852812
CID 46852812
(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 49872384
(8R)-8-(4-fluorophenyl)-2-[(E)-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 57609154
(8R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 57609159
3-(3,4-dimethoxyphenyl)-N-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 59662345
8-(4-Fluorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66856796
CID 70227534
CID 70227534
6-(3,4-Dimethoxyphenyl)-3-(4-pyridyl)imidazo[1,2-b]pyridazine
CID 90670243
3-(3,4-Dimethoxy-phenyl)-6-(3-pyridyl)imidazo [1,2-b]pyridazine
CID 90670245

Frequently Asked Questions

What is the IUPAC name of (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 (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) is (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 (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 (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.
What is the InChIKey of (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 LYEHIRVXVKKVML-JARZOMNASA-N. The full InChI is InChI=1S/C25H22F2N6O2/c1-15-13-32(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/h3,5,7-11,13-14,19H,4,6,12H2,1-2H3/b11-9+/t19-/m0/s1.
What are the key properties of (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?
(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 476.49 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 58105180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).