2-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-thione

C19H14ClF4N3O2S — CID 54380783

About 2-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-thione

2-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-thione (PubChem CID 54380783) has the molecular formula C19H14ClF4N3O2S and a molecular weight of 459.85 g/mol. Its IUPAC name is 2-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-thione.

Molecular Properties

• Compound Name: 2-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-thione
• PubChem CID: 54380783
• Molecular Formula: C19H14ClF4N3O2S
• Molecular Weight: 459.85 g/mol
• Exact Mass: 459.04
• IUPAC Name: 2-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-thione
• SMILES: Oc1c2n(c(=S)n1-c1cc(Oc3ncccc3C(F)(F)F)c(Cl)cc1F)CCCC2
• InChI: InChI=1S/C19H14ClF4N3O2S/c20-11-8-12(21)14(27-17(28)13-5-1-2-7-26(13)18(27)30)9-15(11)29-16-10(19(22,23)24)4-3-6-25-16/h3-4,6,8-9,28H,1-2,5,7H2
• InChIKey: UZSYMOAHJNJAME-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 52.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.85
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-thione?

The IUPAC name of 2-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-thione (CID 54380783) is 2-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-thione.

What is the SMILES notation for 2-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-thione?

The canonical SMILES for 2-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-thione is Oc1c2n(c(=S)n1-c1cc(Oc3ncccc3C(F)(F)F)c(Cl)cc1F)CCCC2.

What is the InChIKey of 2-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-thione?

The InChIKey is UZSYMOAHJNJAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF4N3O2S/c20-11-8-12(21)14(27-17(28)13-5-1-2-7-26(13)18(27)30)9-15(11)29-16-10(19(22,23)24)4-3-6-25-16/h3-4,6,8-9,28H,1-2,5,7H2.

What are the key properties of 2-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-thione?

2-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-thione has a molecular weight of 459.85 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-thione is sourced from PubChem (CID 54380783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).