5-(3-ethylsulfonyl-5-pyrimidin-5-yl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C18H13F3N6O2S — CID 156834309

IUPAC5-(3-ethylsulfonyl-5-pyrimidin-5-yl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCCS(=O)(=O)c1cc(-c2cncnc2)cnc1-c1ccn2nc(C(F)(F)F)cc2n1
InChIInChI=1S/C18H13F3N6O2S/c1-2-30(28,29)14-5-11(12-7-22-10-23-8-12)9-24-17(14)13-3-4-27-16(25-13)6-15(26-27)18(19,20)21/h3-10H,2H2,1H3
InChIKeyMHQLHSJQESCOMY-UHFFFAOYSA-N
MW434.40 g/mol
LogP3.06
Rot. Bonds4

About 5-(3-ethylsulfonyl-5-pyrimidin-5-yl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

5-(3-ethylsulfonyl-5-pyrimidin-5-yl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 156834309) has the molecular formula C18H13F3N6O2S and a molecular weight of 434.40 g/mol. Its IUPAC name is 5-(3-ethylsulfonyl-5-pyrimidin-5-yl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3-ethylsulfonyl-5-pyrimidin-5-yl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID156834309
Molecular FormulaC18H13F3N6O2S
Molecular Weight434.40 g/mol
Exact Mass434.08
IUPAC Name5-(3-ethylsulfonyl-5-pyrimidin-5-yl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCCS(=O)(=O)c1cc(-c2cncnc2)cnc1-c1ccn2nc(C(F)(F)F)cc2n1
InChIInChI=1S/C18H13F3N6O2S/c1-2-30(28,29)14-5-11(12-7-22-10-23-8-12)9-24-17(14)13-3-4-27-16(25-13)6-15(26-27)18(19,20)21/h3-10H,2H2,1H3
InChIKeyMHQLHSJQESCOMY-UHFFFAOYSA-N
XLogP3.06
TPSA103.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834187
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
5-(3-ethylsulfonyl-6-methoxy-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834252
5-(3-ethylsulfonyl-6-propan-2-yloxy-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834271
4-(4-chlorophenyl)-2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-pyridinyl]-1,2,4-triazol-3-one
CID 156834173
5-[3-ethylsulfanyl-5-(4-fluorophenyl)-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834262
N-cyclopropyl-5-ethylsulfonyl-6-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-2-amine
CID 166171981
5-[3-ethylsulfonyl-6-[1-(sulfinatoamino)cyclopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 174225032
5-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-[5-ethylsulfonyl-6-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 174225036
5-[3-ethylsulfanyl-5-(2-methylpyrazol-3-yl)-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834125
2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-3-pyridinyl]-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 168854033

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylsulfonyl-5-pyrimidin-5-yl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3-ethylsulfonyl-5-pyrimidin-5-yl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 156834309) is 5-(3-ethylsulfonyl-5-pyrimidin-5-yl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3-ethylsulfonyl-5-pyrimidin-5-yl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3-ethylsulfonyl-5-pyrimidin-5-yl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is CCS(=O)(=O)c1cc(-c2cncnc2)cnc1-c1ccn2nc(C(F)(F)F)cc2n1.
What is the InChIKey of 5-(3-ethylsulfonyl-5-pyrimidin-5-yl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is MHQLHSJQESCOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O2S/c1-2-30(28,29)14-5-11(12-7-22-10-23-8-12)9-24-17(14)13-3-4-27-16(25-13)6-15(26-27)18(19,20)21/h3-10H,2H2,1H3.
What are the key properties of 5-(3-ethylsulfonyl-5-pyrimidin-5-yl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
5-(3-ethylsulfonyl-5-pyrimidin-5-yl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 434.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylsulfonyl-5-pyrimidin-5-yl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 156834309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).