2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine

C18H12F6N6O2S2 — CID 121329355

IUPAC2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine
SMILESCCS(=O)(=O)c1cc(-n2ccc(C(F)(F)F)n2)cnc1-c1cn2cnc(SC(F)(F)F)cc2n1
InChIInChI=1S/C18H12F6N6O2S2/c1-2-34(31,32)12-5-10(30-4-3-13(28-30)17(19,20)21)7-25-16(12)11-8-29-9-26-15(6-14(29)27-11)33-18(22,23)24/h3-9H,2H2,1H3
InChIKeyLSNDSPIJCXVUPQ-UHFFFAOYSA-N
MW522.46 g/mol
LogP4.40
Rot. Bonds5

About 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine

2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine (PubChem CID 121329355) has the molecular formula C18H12F6N6O2S2 and a molecular weight of 522.46 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine
PubChem CID121329355
Molecular FormulaC18H12F6N6O2S2
Molecular Weight522.46 g/mol
Exact Mass522.04
IUPAC Name2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine
SMILESCCS(=O)(=O)c1cc(-n2ccc(C(F)(F)F)n2)cnc1-c1cn2cnc(SC(F)(F)F)cc2n1
InChIInChI=1S/C18H12F6N6O2S2/c1-2-34(31,32)12-5-10(30-4-3-13(28-30)17(19,20)21)7-25-16(12)11-8-29-9-26-15(6-14(29)27-11)33-18(22,23)24/h3-9H,2H2,1H3
InChIKeyLSNDSPIJCXVUPQ-UHFFFAOYSA-N
XLogP4.40
TPSA95.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine?
The IUPAC name of 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine (CID 121329355) is 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine?
The canonical SMILES for 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine is CCS(=O)(=O)c1cc(-n2ccc(C(F)(F)F)n2)cnc1-c1cn2cnc(SC(F)(F)F)cc2n1.
What is the InChIKey of 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine?
The InChIKey is LSNDSPIJCXVUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N6O2S2/c1-2-34(31,32)12-5-10(30-4-3-13(28-30)17(19,20)21)7-25-16(12)11-8-29-9-26-15(6-14(29)27-11)33-18(22,23)24/h3-9H,2H2,1H3.
What are the key properties of 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine?
2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine has a molecular weight of 522.46 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine is sourced from PubChem (CID 121329355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).