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

C18H12F6N6O2S — CID 121329364

IUPAC2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
SMILESCCS(=O)(=O)c1cc(-n2ccc(C(F)(F)F)n2)cnc1-c1cn2cnc(C(F)(F)F)cc2n1
InChIInChI=1S/C18H12F6N6O2S/c1-2-33(31,32)12-5-10(30-4-3-13(28-30)17(19,20)21)7-25-16(12)11-8-29-9-26-14(18(22,23)24)6-15(29)27-11/h3-9H,2H2,1H3
InChIKeyAKQNGYZBCXLYQN-UHFFFAOYSA-N
MW490.39 g/mol
LogP3.81
Rot. Bonds4

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

2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine (PubChem CID 121329364) has the molecular formula C18H12F6N6O2S and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
PubChem CID121329364
Molecular FormulaC18H12F6N6O2S
Molecular Weight490.39 g/mol
Exact Mass490.06
IUPAC Name2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
SMILESCCS(=O)(=O)c1cc(-n2ccc(C(F)(F)F)n2)cnc1-c1cn2cnc(C(F)(F)F)cc2n1
InChIInChI=1S/C18H12F6N6O2S/c1-2-33(31,32)12-5-10(30-4-3-13(28-30)17(19,20)21)7-25-16(12)11-8-29-9-26-14(18(22,23)24)6-15(29)27-11/h3-9H,2H2,1H3
InChIKeyAKQNGYZBCXLYQN-UHFFFAOYSA-N
XLogP3.81
TPSA95.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-(trifluoromethyl)imidazo[1,2-c]pyrimidine?
The IUPAC name of 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine (CID 121329364) is 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine?
The canonical SMILES for 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine is CCS(=O)(=O)c1cc(-n2ccc(C(F)(F)F)n2)cnc1-c1cn2cnc(C(F)(F)F)cc2n1.
What is the InChIKey of 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine?
The InChIKey is AKQNGYZBCXLYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N6O2S/c1-2-33(31,32)12-5-10(30-4-3-13(28-30)17(19,20)21)7-25-16(12)11-8-29-9-26-14(18(22,23)24)6-15(29)27-11/h3-9H,2H2,1H3.
What are the key properties of 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine?
2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine has a molecular weight of 490.39 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine is sourced from PubChem (CID 121329364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).