5-[3-ethylsulfanyl-5-(4-fluorophenyl)-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C20H14F4N4S — CID 156834262

IUPAC5-[3-ethylsulfanyl-5-(4-fluorophenyl)-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCCSc1cc(-c2ccc(F)cc2)cnc1-c1ccn2nc(C(F)(F)F)cc2n1
InChIInChI=1S/C20H14F4N4S/c1-2-29-16-9-13(12-3-5-14(21)6-4-12)11-25-19(16)15-7-8-28-18(26-15)10-17(27-28)20(22,23)24/h3-11H,2H2,1H3
InChIKeyDCXQIAQOJJLIHQ-UHFFFAOYSA-N
MW418.42 g/mol
LogP5.73
Rot. Bonds4

About 5-[3-ethylsulfanyl-5-(4-fluorophenyl)-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

5-[3-ethylsulfanyl-5-(4-fluorophenyl)-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 156834262) has the molecular formula C20H14F4N4S and a molecular weight of 418.42 g/mol. Its IUPAC name is 5-[3-ethylsulfanyl-5-(4-fluorophenyl)-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[3-ethylsulfanyl-5-(4-fluorophenyl)-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID156834262
Molecular FormulaC20H14F4N4S
Molecular Weight418.42 g/mol
Exact Mass418.09
IUPAC Name5-[3-ethylsulfanyl-5-(4-fluorophenyl)-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCCSc1cc(-c2ccc(F)cc2)cnc1-c1ccn2nc(C(F)(F)F)cc2n1
InChIInChI=1S/C20H14F4N4S/c1-2-29-16-9-13(12-3-5-14(21)6-4-12)11-25-19(16)15-7-8-28-18(26-15)10-17(27-28)20(22,23)24/h3-11H,2H2,1H3
InChIKeyDCXQIAQOJJLIHQ-UHFFFAOYSA-N
XLogP5.73
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-ethylsulfanyl-5-(2-methylpyrazol-3-yl)-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834125
2-[3-ethylsulfanyl-5-(3-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
CID 146383944
5-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834187
5-(3-ethylsulfonyl-5-pyrimidin-5-yl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834309
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
CID 146589669
5-ethylsulfonyl-N,N-dimethyl-6-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-3-amine
CID 156834337
5-[5-ethylsulfonyl-6-(triazol-2-yl)-3-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834194
2-(3-ethylsulfanyl-5-methoxy-2-pyridinyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
CID 166978580
5-(3-ethylsulfanyl-2-pyridinyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 156834247
5-(3-ethylsulfonyl-6-propan-2-yloxy-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834271
5-(3-ethylsulfonyl-6-methoxy-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834252
7-bromo-2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine
CID 118973263

Frequently Asked Questions

What is the IUPAC name of 5-[3-ethylsulfanyl-5-(4-fluorophenyl)-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[3-ethylsulfanyl-5-(4-fluorophenyl)-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 156834262) is 5-[3-ethylsulfanyl-5-(4-fluorophenyl)-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[3-ethylsulfanyl-5-(4-fluorophenyl)-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[3-ethylsulfanyl-5-(4-fluorophenyl)-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is CCSc1cc(-c2ccc(F)cc2)cnc1-c1ccn2nc(C(F)(F)F)cc2n1.
What is the InChIKey of 5-[3-ethylsulfanyl-5-(4-fluorophenyl)-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is DCXQIAQOJJLIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4S/c1-2-29-16-9-13(12-3-5-14(21)6-4-12)11-25-19(16)15-7-8-28-18(26-15)10-17(27-28)20(22,23)24/h3-11H,2H2,1H3.
What are the key properties of 5-[3-ethylsulfanyl-5-(4-fluorophenyl)-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
5-[3-ethylsulfanyl-5-(4-fluorophenyl)-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 418.42 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-ethylsulfanyl-5-(4-fluorophenyl)-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 156834262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).