2-[2-ethylsulfonyl-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

C24H17F7N6O3S — CID 155390417

IUPAC2-[2-ethylsulfonyl-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)c1nn2cc(-c3ccc(OC(F)(F)C(F)F)cc3)cnc2c1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C24H17F7N6O3S/c1-3-41(38,39)21-17(20-34-16-8-14(23(27,28)29)10-33-18(16)36(20)2)19-32-9-13(11-37(19)35-21)12-4-6-15(7-5-12)40-24(30,31)22(25)26/h4-11,22H,3H2,1-2H3
InChIKeyVXSCTASXBCVYNU-UHFFFAOYSA-N
MW602.49 g/mol
LogP5.39
Rot. Bonds7

About 2-[2-ethylsulfonyl-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

2-[2-ethylsulfonyl-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (PubChem CID 155390417) has the molecular formula C24H17F7N6O3S and a molecular weight of 602.49 g/mol. Its IUPAC name is 2-[2-ethylsulfonyl-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[2-ethylsulfonyl-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
PubChem CID155390417
Molecular FormulaC24H17F7N6O3S
Molecular Weight602.49 g/mol
Exact Mass602.10
IUPAC Name2-[2-ethylsulfonyl-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)c1nn2cc(-c3ccc(OC(F)(F)C(F)F)cc3)cnc2c1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C24H17F7N6O3S/c1-3-41(38,39)21-17(20-34-16-8-14(23(27,28)29)10-33-18(16)36(20)2)19-32-9-13(11-37(19)35-21)12-4-6-15(7-5-12)40-24(30,31)22(25)26/h4-11,22H,3H2,1-2H3
InChIKeyVXSCTASXBCVYNU-UHFFFAOYSA-N
XLogP5.39
TPSA104.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.49
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethylsulfonyl-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-[2-ethylsulfonyl-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (CID 155390417) is 2-[2-ethylsulfonyl-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[2-ethylsulfonyl-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[2-ethylsulfonyl-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is CCS(=O)(=O)c1nn2cc(-c3ccc(OC(F)(F)C(F)F)cc3)cnc2c1-c1nc2cc(C(F)(F)F)cnc2n1C.
What is the InChIKey of 2-[2-ethylsulfonyl-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The InChIKey is VXSCTASXBCVYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F7N6O3S/c1-3-41(38,39)21-17(20-34-16-8-14(23(27,28)29)10-33-18(16)36(20)2)19-32-9-13(11-37(19)35-21)12-4-6-15(7-5-12)40-24(30,31)22(25)26/h4-11,22H,3H2,1-2H3.
What are the key properties of 2-[2-ethylsulfonyl-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
2-[2-ethylsulfonyl-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine has a molecular weight of 602.49 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylsulfonyl-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 155390417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).