(8S)-8-(3-chloro-4-fluorophenyl)-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

C24H22ClFN6 — CID 58105169

IUPAC(8S)-8-(3-chloro-4-fluorophenyl)-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]4c3ccc(F)c(Cl)c3)nc2C)cn1
InChIInChI=1S/C24H22ClFN6/c1-15-13-31(14-27-15)22-9-6-18(28-16(22)2)7-10-23-29-24-19(4-3-11-32(24)30-23)17-5-8-21(26)20(25)12-17/h5-10,12-14,19H,3-4,11H2,1-2H3/b10-7+/t19-/m0/s1
InChIKeyLOWIZHRBIJFYKY-VQFGERMISA-N
MW448.93 g/mol
LogP5.36
Rot. Bonds4

About (8S)-8-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-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 58105169) has the molecular formula C24H22ClFN6 and a molecular weight of 448.93 g/mol. Its IUPAC name is (8S)-8-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-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 CID58105169
Molecular FormulaC24H22ClFN6
Molecular Weight448.93 g/mol
Exact Mass448.16
IUPAC Name(8S)-8-(3-chloro-4-fluorophenyl)-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]4c3ccc(F)c(Cl)c3)nc2C)cn1
InChIInChI=1S/C24H22ClFN6/c1-15-13-31(14-27-15)22-9-6-18(28-16(22)2)7-10-23-29-24-19(4-3-11-32(24)30-23)17-5-8-21(26)20(25)12-17/h5-10,12-14,19H,3-4,11H2,1-2H3/b10-7+/t19-/m0/s1
InChIKeyLOWIZHRBIJFYKY-VQFGERMISA-N
XLogP5.36
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-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 58105169) is (8S)-8-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-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]4c3ccc(F)c(Cl)c3)nc2C)cn1.
What is the InChIKey of (8S)-8-(3-chloro-4-fluorophenyl)-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 LOWIZHRBIJFYKY-VQFGERMISA-N. The full InChI is InChI=1S/C24H22ClFN6/c1-15-13-31(14-27-15)22-9-6-18(28-16(22)2)7-10-23-29-24-19(4-3-11-32(24)30-23)17-5-8-21(26)20(25)12-17/h5-10,12-14,19H,3-4,11H2,1-2H3/b10-7+/t19-/m0/s1.
What are the key properties of (8S)-8-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-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 448.93 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(3-chloro-4-fluorophenyl)-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 58105169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).