1-methyl-3-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea

C20H23F3N6OS — CID 178124923

About 1-methyl-3-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea

1-methyl-3-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea (PubChem CID 178124923) has the molecular formula C20H23F3N6OS and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-methyl-3-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea.

Molecular Properties

• Compound Name: 1-methyl-3-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea
• PubChem CID: 178124923
• Molecular Formula: C20H23F3N6OS
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.16
• IUPAC Name: 1-methyl-3-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea
• SMILES: CNC(=O)NCC#Cc1nn2c(NC34CCN(C)CC3C4)cccc2c1SC(F)(F)F
• InChI: InChI=1S/C20H23F3N6OS/c1-24-18(30)25-9-4-5-14-17(31-20(21,22)23)15-6-3-7-16(29(15)27-14)26-19-8-10-28(2)12-13(19)11-19/h3,6-7,13,26H,8-12H2,1-2H3,(H2,24,25,30)
• InChIKey: DFGGPDNYIAOHMN-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 73.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
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 1-methyl-3-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea?

The IUPAC name of 1-methyl-3-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea (CID 178124923) is 1-methyl-3-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea.

What is the SMILES notation for 1-methyl-3-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea?

The canonical SMILES for 1-methyl-3-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea is CNC(=O)NCC#Cc1nn2c(NC34CCN(C)CC3C4)cccc2c1SC(F)(F)F.

What is the InChIKey of 1-methyl-3-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea?

The InChIKey is DFGGPDNYIAOHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6OS/c1-24-18(30)25-9-4-5-14-17(31-20(21,22)23)15-6-3-7-16(29(15)27-14)26-19-8-10-28(2)12-13(19)11-19/h3,6-7,13,26H,8-12H2,1-2H3,(H2,24,25,30).

What are the key properties of 1-methyl-3-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea?

1-methyl-3-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea has a molecular weight of 452.51 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]urea is sourced from PubChem (CID 178124923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).