4-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-cyclopropyl-3-methoxybenzamide

C22H18BrF3N4O2S — CID 171531071

About 4-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-cyclopropyl-3-methoxybenzamide

4-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-cyclopropyl-3-methoxybenzamide (PubChem CID 171531071) has the molecular formula C22H18BrF3N4O2S and a molecular weight of 539.38 g/mol. Its IUPAC name is 4-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-cyclopropyl-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-cyclopropyl-3-methoxybenzamide
• PubChem CID: 171531071
• Molecular Formula: C22H18BrF3N4O2S
• Molecular Weight: 539.38 g/mol
• Exact Mass: 538.03
• IUPAC Name: 4-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-cyclopropyl-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CC2)ccc1NCC#Cc1nc2c(Br)cccn2c1SC(F)(F)F
• InChI: InChI=1S/C22H18BrF3N4O2S/c1-32-18-12-13(20(31)28-14-7-8-14)6-9-16(18)27-10-2-5-17-21(33-22(24,25)26)30-11-3-4-15(23)19(30)29-17/h3-4,6,9,11-12,14,27H,7-8,10H2,1H3,(H,28,31)
• InChIKey: RUNPCXYKYVCOLY-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 67.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.38
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-cyclopropyl-3-methoxybenzamide?

The IUPAC name of 4-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-cyclopropyl-3-methoxybenzamide (CID 171531071) is 4-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-cyclopropyl-3-methoxybenzamide.

What is the SMILES notation for 4-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-cyclopropyl-3-methoxybenzamide?

The canonical SMILES for 4-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-cyclopropyl-3-methoxybenzamide is COc1cc(C(=O)NC2CC2)ccc1NCC#Cc1nc2c(Br)cccn2c1SC(F)(F)F.

What is the InChIKey of 4-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-cyclopropyl-3-methoxybenzamide?

The InChIKey is RUNPCXYKYVCOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF3N4O2S/c1-32-18-12-13(20(31)28-14-7-8-14)6-9-16(18)27-10-2-5-17-21(33-22(24,25)26)30-11-3-4-15(23)19(30)29-17/h3-4,6,9,11-12,14,27H,7-8,10H2,1H3,(H,28,31).

What are the key properties of 4-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-cyclopropyl-3-methoxybenzamide?

4-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-cyclopropyl-3-methoxybenzamide has a molecular weight of 539.38 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-cyclopropyl-3-methoxybenzamide is sourced from PubChem (CID 171531071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).