2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidine

C24H17F7N6OS — CID 155738729

About 2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidine

2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 155738729) has the molecular formula C24H17F7N6OS and a molecular weight of 570.49 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
• PubChem CID: 155738729
• Molecular Formula: C24H17F7N6OS
• Molecular Weight: 570.49 g/mol
• Exact Mass: 570.11
• IUPAC Name: 2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
• SMILES: CCSc1nn2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)nc2c1-c1nc2cc(C(F)(F)F)cnc2n1C
• InChI: InChI=1S/C24H17F7N6OS/c1-3-39-21-17(19-34-16-10-13(23(27,28)29)11-32-18(16)36(19)2)20-33-15(8-9-37(20)35-21)12-4-6-14(7-5-12)38-24(30,31)22(25)26/h4-11,22H,3H2,1-2H3
• InChIKey: XMBFXIVZMIWKBA-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 70.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.49
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidine?

The IUPAC name of 2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidine (CID 155738729) is 2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidine is CCSc1nn2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)nc2c1-c1nc2cc(C(F)(F)F)cnc2n1C.

What is the InChIKey of 2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidine?

The InChIKey is XMBFXIVZMIWKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F7N6OS/c1-3-39-21-17(19-34-16-10-13(23(27,28)29)11-32-18(16)36(19)2)20-33-15(8-9-37(20)35-21)12-4-6-14(7-5-12)38-24(30,31)22(25)26/h4-11,22H,3H2,1-2H3.

What are the key properties of 2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidine?

2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 570.49 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 155738729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).