(8S)-8-(4-chloro-3-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 58105187

About (8S)-8-(4-chloro-3-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-(4-chloro-3-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 58105187) has the molecular formula C24H22ClFN6 and a molecular weight of 448.93 g/mol. Its IUPAC name is (8S)-8-(4-chloro-3-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-(4-chloro-3-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: 58105187
• Molecular Formula: C24H22ClFN6
• Molecular Weight: 448.93 g/mol
• Exact Mass: 448.16
• IUPAC Name: (8S)-8-(4-chloro-3-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
• SMILES: Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@H]4c3ccc(Cl)c(F)c3)nc2C)cn1
• InChI: 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)17-5-8-20(25)21(26)12-17/h5-10,12-14,19H,3-4,11H2,1-2H3/b10-7+/t19-/m0/s1
• InChIKey: CCVRZOGGUDZZEL-VQFGERMISA-N
• XLogP: 5.36
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.93
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(4-chloro-3-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-(4-chloro-3-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 58105187) is (8S)-8-(4-chloro-3-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-(4-chloro-3-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-(4-chloro-3-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(Cl)c(F)c3)nc2C)cn1.

What is the InChIKey of (8S)-8-(4-chloro-3-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 CCVRZOGGUDZZEL-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)17-5-8-20(25)21(26)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-(4-chloro-3-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-(4-chloro-3-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-(4-chloro-3-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 58105187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).