8-[4-bromo-2-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)-2-pyridinyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine

About 8-[4-bromo-2-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)-2-pyridinyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine

8-[4-bromo-2-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)-2-pyridinyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine (PubChem CID 91571506) has the molecular formula C24H22BrF3N5O+ and a molecular weight of 533.37 g/mol. Its IUPAC name is 8-[4-bromo-2-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)-2-pyridinyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine.

Molecular Properties

Compound Name	8-[4-bromo-2-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)-2-pyridinyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
PubChem CID	91571506
Molecular Formula	C24H22BrF3N5O+
Molecular Weight	533.37 g/mol
Exact Mass	532.10
IUPAC Name	8-[4-bromo-2-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)-2-pyridinyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
SMILES	COc1nc(-c2cn3c(n2)C(c2ccc(Br)cc2C(F)(F)F)CCC3)ccc1-[n+]1c[nH]c(C)c1
InChI	InChI=1S/C24H21BrF3N5O/c1-14-11-33(13-29-14)21-8-7-19(31-23(21)34-2)20-12-32-9-3-4-17(22(32)30-20)16-6-5-15(25)10-18(16)24(26,27)28/h5-8,10-13,17H,3-4,9H2,1-2H3/p+1
InChIKey	KGTDEBQQMGGPOC-UHFFFAOYSA-O
XLogP	5.57
TPSA	59.61 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.37
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-[4-bromo-2-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)-2-pyridinyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine?

The IUPAC name of 8-[4-bromo-2-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)-2-pyridinyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine (CID 91571506) is 8-[4-bromo-2-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)-2-pyridinyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine.

What is the SMILES notation for 8-[4-bromo-2-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)-2-pyridinyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine?

The canonical SMILES for 8-[4-bromo-2-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)-2-pyridinyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine is COc1nc(-c2cn3c(n2)C(c2ccc(Br)cc2C(F)(F)F)CCC3)ccc1-[n+]1c[nH]c(C)c1.

What is the InChIKey of 8-[4-bromo-2-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)-2-pyridinyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine?

The InChIKey is KGTDEBQQMGGPOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21BrF3N5O/c1-14-11-33(13-29-14)21-8-7-19(31-23(21)34-2)20-12-32-9-3-4-17(22(32)30-20)16-6-5-15(25)10-18(16)24(26,27)28/h5-8,10-13,17H,3-4,9H2,1-2H3/p+1.

What are the key properties of 8-[4-bromo-2-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)-2-pyridinyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine?

8-[4-bromo-2-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)-2-pyridinyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine has a molecular weight of 533.37 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-bromo-2-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)-2-pyridinyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine is sourced from PubChem (CID 91571506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).