4-[6-(2-aminophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide

C24H22F3N5OS — CID 162558164

About 4-[6-(2-aminophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide

4-[6-(2-aminophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide (PubChem CID 162558164) has the molecular formula C24H22F3N5OS and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-[6-(2-aminophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[6-(2-aminophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide
• PubChem CID: 162558164
• Molecular Formula: C24H22F3N5OS
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.15
• IUPAC Name: 4-[6-(2-aminophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4ccccc4N)cn23)ccc1C(N)=O
• InChI: InChI=1S/C24H22F3N5OS/c1-14-10-15(6-7-17(14)22(29)33)20-12-31-23-19(30-9-8-24(25,26)27)11-16(13-32(20)23)34-21-5-3-2-4-18(21)28/h2-7,10-13,30H,8-9,28H2,1H3,(H2,29,33)
• InChIKey: GINIJEIVRWYFBB-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 98.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-aminophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide?

The IUPAC name of 4-[6-(2-aminophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide (CID 162558164) is 4-[6-(2-aminophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide.

What is the SMILES notation for 4-[6-(2-aminophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide?

The canonical SMILES for 4-[6-(2-aminophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4ccccc4N)cn23)ccc1C(N)=O.

What is the InChIKey of 4-[6-(2-aminophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide?

The InChIKey is GINIJEIVRWYFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5OS/c1-14-10-15(6-7-17(14)22(29)33)20-12-31-23-19(30-9-8-24(25,26)27)11-16(13-32(20)23)34-21-5-3-2-4-18(21)28/h2-7,10-13,30H,8-9,28H2,1H3,(H2,29,33).

What are the key properties of 4-[6-(2-aminophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide?

4-[6-(2-aminophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide has a molecular weight of 485.54 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2-aminophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 162558164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).