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

C22H16F6N4O2S — CID 118656803

IUPAC2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ccccc2C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C22H16F6N4O2S/c1-3-35(33,34)17-8-12(13-6-4-5-7-14(13)21(23,24)25)10-30-19(17)20-31-15-9-18(22(26,27)28)29-11-16(15)32(20)2/h4-11H,3H2,1-2H3
InChIKeyABGLFAKNXNZINL-UHFFFAOYSA-N
MW514.45 g/mol
LogP5.53
Rot. Bonds4

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

2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 118656803) has the molecular formula C22H16F6N4O2S and a molecular weight of 514.45 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID118656803
Molecular FormulaC22H16F6N4O2S
Molecular Weight514.45 g/mol
Exact Mass514.09
IUPAC Name2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ccccc2C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C22H16F6N4O2S/c1-3-35(33,34)17-8-12(13-6-4-5-7-14(13)21(23,24)25)10-30-19(17)20-31-15-9-18(22(26,27)28)29-11-16(15)32(20)2/h4-11H,3H2,1-2H3
InChIKeyABGLFAKNXNZINL-UHFFFAOYSA-N
XLogP5.53
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 118656803) is 2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc(-c2ccccc2C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is ABGLFAKNXNZINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O2S/c1-3-35(33,34)17-8-12(13-6-4-5-7-14(13)21(23,24)25)10-30-19(17)20-31-15-9-18(22(26,27)28)29-11-16(15)32(20)2/h4-11H,3H2,1-2H3.
What are the key properties of 2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 514.45 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 118656803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).