4-[3-[8-[(3-fluoro-1-methylazetidin-3-yl)methylamino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylideneamino]-3-methoxy-N-methylbenzamide

C25H24F4N6O2S — CID 171531300

About 4-[3-[8-[(3-fluoro-1-methylazetidin-3-yl)methylamino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylideneamino]-3-methoxy-N-methylbenzamide

4-[3-[8-[(3-fluoro-1-methylazetidin-3-yl)methylamino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylideneamino]-3-methoxy-N-methylbenzamide (PubChem CID 171531300) has the molecular formula C25H24F4N6O2S and a molecular weight of 548.57 g/mol. Its IUPAC name is 4-[3-[8-[(3-fluoro-1-methylazetidin-3-yl)methylamino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylideneamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[8-[(3-fluoro-1-methylazetidin-3-yl)methylamino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylideneamino]-3-methoxy-N-methylbenzamide
• PubChem CID: 171531300
• Molecular Formula: C25H24F4N6O2S
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.16
• IUPAC Name: 4-[3-[8-[(3-fluoro-1-methylazetidin-3-yl)methylamino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylideneamino]-3-methoxy-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(/N=C/C#Cc2nc3c(NCC4(F)CN(C)C4)cccn3c2SC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C25H24F4N6O2S/c1-30-22(36)16-8-9-17(20(12-16)37-3)31-10-4-6-19-23(38-25(27,28)29)35-11-5-7-18(21(35)33-19)32-13-24(26)14-34(2)15-24/h5,7-12,32H,13-15H2,1-3H3,(H,30,36)/b31-10+
• InChIKey: LGTWVBNGGSFGRW-VNTWQREPSA-N
• XLogP: 4.13
• TPSA: 83.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-[(3-fluoro-1-methylazetidin-3-yl)methylamino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylideneamino]-3-methoxy-N-methylbenzamide?

The IUPAC name of 4-[3-[8-[(3-fluoro-1-methylazetidin-3-yl)methylamino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylideneamino]-3-methoxy-N-methylbenzamide (CID 171531300) is 4-[3-[8-[(3-fluoro-1-methylazetidin-3-yl)methylamino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylideneamino]-3-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-[3-[8-[(3-fluoro-1-methylazetidin-3-yl)methylamino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylideneamino]-3-methoxy-N-methylbenzamide?

The canonical SMILES for 4-[3-[8-[(3-fluoro-1-methylazetidin-3-yl)methylamino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylideneamino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(/N=C/C#Cc2nc3c(NCC4(F)CN(C)C4)cccn3c2SC(F)(F)F)c(OC)c1.

What is the InChIKey of 4-[3-[8-[(3-fluoro-1-methylazetidin-3-yl)methylamino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylideneamino]-3-methoxy-N-methylbenzamide?

The InChIKey is LGTWVBNGGSFGRW-VNTWQREPSA-N. The full InChI is InChI=1S/C25H24F4N6O2S/c1-30-22(36)16-8-9-17(20(12-16)37-3)31-10-4-6-19-23(38-25(27,28)29)35-11-5-7-18(21(35)33-19)32-13-24(26)14-34(2)15-24/h5,7-12,32H,13-15H2,1-3H3,(H,30,36)/b31-10+.

What are the key properties of 4-[3-[8-[(3-fluoro-1-methylazetidin-3-yl)methylamino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylideneamino]-3-methoxy-N-methylbenzamide?

4-[3-[8-[(3-fluoro-1-methylazetidin-3-yl)methylamino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylideneamino]-3-methoxy-N-methylbenzamide has a molecular weight of 548.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[8-[(3-fluoro-1-methylazetidin-3-yl)methylamino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylideneamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 171531300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).