3-methoxy-N-methyl-4-[3-[8-(oxetan-3-ylamino)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide

C23H22F3N5O3S — CID 171531178

About 3-methoxy-N-methyl-4-[3-[8-(oxetan-3-ylamino)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide

3-methoxy-N-methyl-4-[3-[8-(oxetan-3-ylamino)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide (PubChem CID 171531178) has the molecular formula C23H22F3N5O3S and a molecular weight of 505.52 g/mol. Its IUPAC name is 3-methoxy-N-methyl-4-[3-[8-(oxetan-3-ylamino)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-methyl-4-[3-[8-(oxetan-3-ylamino)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide
• PubChem CID: 171531178
• Molecular Formula: C23H22F3N5O3S
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.14
• IUPAC Name: 3-methoxy-N-methyl-4-[3-[8-(oxetan-3-ylamino)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide
• SMILES: CNC(=O)c1ccc(NCC#Cc2nc3c(NC4COC4)cccn3c2SC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C23H22F3N5O3S/c1-27-21(32)14-7-8-16(19(11-14)33-2)28-9-3-5-18-22(35-23(24,25)26)31-10-4-6-17(20(31)30-18)29-15-12-34-13-15/h4,6-8,10-11,15,28-29H,9,12-13H2,1-2H3,(H,27,32)
• InChIKey: HCCWLHJHNGWCMJ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 88.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-4-[3-[8-(oxetan-3-ylamino)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide?

The IUPAC name of 3-methoxy-N-methyl-4-[3-[8-(oxetan-3-ylamino)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide (CID 171531178) is 3-methoxy-N-methyl-4-[3-[8-(oxetan-3-ylamino)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide.

What is the SMILES notation for 3-methoxy-N-methyl-4-[3-[8-(oxetan-3-ylamino)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide?

The canonical SMILES for 3-methoxy-N-methyl-4-[3-[8-(oxetan-3-ylamino)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide is CNC(=O)c1ccc(NCC#Cc2nc3c(NC4COC4)cccn3c2SC(F)(F)F)c(OC)c1.

What is the InChIKey of 3-methoxy-N-methyl-4-[3-[8-(oxetan-3-ylamino)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide?

The InChIKey is HCCWLHJHNGWCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3S/c1-27-21(32)14-7-8-16(19(11-14)33-2)28-9-3-5-18-22(35-23(24,25)26)31-10-4-6-17(20(31)30-18)29-15-12-34-13-15/h4,6-8,10-11,15,28-29H,9,12-13H2,1-2H3,(H,27,32).

What are the key properties of 3-methoxy-N-methyl-4-[3-[8-(oxetan-3-ylamino)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide?

3-methoxy-N-methyl-4-[3-[8-(oxetan-3-ylamino)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide has a molecular weight of 505.52 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-methyl-4-[3-[8-(oxetan-3-ylamino)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 171531178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).