(8S)-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

C24H22BrF3N5O+ — CID 123751037

About (8S)-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

(8S)-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 123751037) has the molecular formula C24H22BrF3N5O+ and a molecular weight of 533.37 g/mol. Its IUPAC name is (8S)-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: (8S)-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: 123751037
• Molecular Formula: C24H22BrF3N5O+
• Molecular Weight: 533.37 g/mol
• Exact Mass: 532.10
• IUPAC Name: (8S)-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@H](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/t17-/m0/s1
• InChIKey: KGTDEBQQMGGPOC-KRWDZBQOSA-O
• XLogP: 5.57
• TPSA: 59.61 Ų
• 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'}

Frequently Asked Questions

What is the IUPAC name of (8S)-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 (8S)-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 123751037) is (8S)-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 (8S)-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 (8S)-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@H](c2ccc(Br)cc2C(F)(F)F)CCC3)ccc1-[n+]1c[nH]c(C)c1.

What is the InChIKey of (8S)-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-KRWDZBQOSA-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/t17-/m0/s1.

What are the key properties of (8S)-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?

(8S)-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 (8S)-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 123751037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).