N-cyclohexyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

C29H38F3N3O3S — CID 24891788

About N-cyclohexyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

N-cyclohexyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 24891788) has the molecular formula C29H38F3N3O3S and a molecular weight of 565.70 g/mol. Its IUPAC name is N-cyclohexyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-cyclohexyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 24891788
• Molecular Formula: C29H38F3N3O3S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.26
• IUPAC Name: N-cyclohexyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
• SMILES: CCCCCCSc1cc(-c2nc3cc(C)ccn3c2NC2CCCCC2)ccc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H37N3OS.C2HF3O2/c1-4-5-6-10-17-32-24-19-21(13-14-23(24)31-3)26-27(28-22-11-8-7-9-12-22)30-16-15-20(2)18-25(30)29-26;3-2(4,5)1(6)7/h13-16,18-19,22,28H,4-12,17H2,1-3H3;(H,6,7)
• InChIKey: XZTREHNMDVRGGU-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 75.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-cyclohexyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid (CID 24891788) is N-cyclohexyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-cyclohexyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-cyclohexyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid is CCCCCCSc1cc(-c2nc3cc(C)ccn3c2NC2CCCCC2)ccc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of N-cyclohexyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?

The InChIKey is XZTREHNMDVRGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3OS.C2HF3O2/c1-4-5-6-10-17-32-24-19-21(13-14-23(24)31-3)26-27(28-22-11-8-7-9-12-22)30-16-15-20(2)18-25(30)29-26;3-2(4,5)1(6)7/h13-16,18-19,22,28H,4-12,17H2,1-3H3;(H,6,7).

What are the key properties of N-cyclohexyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?

N-cyclohexyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 565.70 g/mol, XLogP of 8.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24891788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).