2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

C19H14F6N6O2S — CID 122430725

IUPAC2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1ccc(-n2ccc(C(F)(F)F)n2)nc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C19H14F6N6O2S/c1-3-34(32,33)12-4-5-15(31-7-6-13(29-31)18(20,21)22)28-16(12)17-27-10-8-14(19(23,24)25)26-9-11(10)30(17)2/h4-9H,3H2,1-2H3
InChIKeyDKQJGSLLTCPHKJ-UHFFFAOYSA-N
MW504.42 g/mol
LogP4.05
Rot. Bonds4

About 2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 122430725) has the molecular formula C19H14F6N6O2S and a molecular weight of 504.42 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID122430725
Molecular FormulaC19H14F6N6O2S
Molecular Weight504.42 g/mol
Exact Mass504.08
IUPAC Name2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1ccc(-n2ccc(C(F)(F)F)n2)nc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C19H14F6N6O2S/c1-3-34(32,33)12-4-5-15(31-7-6-13(29-31)18(20,21)22)28-16(12)17-27-10-8-14(19(23,24)25)26-9-11(10)30(17)2/h4-9H,3H2,1-2H3
InChIKeyDKQJGSLLTCPHKJ-UHFFFAOYSA-N
XLogP4.05
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 122430725) is 2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1ccc(-n2ccc(C(F)(F)F)n2)nc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is DKQJGSLLTCPHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N6O2S/c1-3-34(32,33)12-4-5-15(31-7-6-13(29-31)18(20,21)22)28-16(12)17-27-10-8-14(19(23,24)25)26-9-11(10)30(17)2/h4-9H,3H2,1-2H3.
What are the key properties of 2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 504.42 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 122430725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).