1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]ethanone

C17H15F3N4O3S — CID 78324488

IUPAC1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]ethanone
SMILESCCS(=O)(=O)c1cc(C(C)=O)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C17H15F3N4O3S/c1-4-28(26,27)13-5-10(9(2)25)7-21-14(13)16-23-12-6-11(17(18,19)20)8-22-15(12)24(16)3/h5-8H,4H2,1-3H3
InChIKeyRJJWKUHQJNMAPP-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.05
Rot. Bonds4

About 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]ethanone

1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]ethanone (PubChem CID 78324488) has the molecular formula C17H15F3N4O3S and a molecular weight of 412.39 g/mol. Its IUPAC name is 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]ethanone
PubChem CID78324488
Molecular FormulaC17H15F3N4O3S
Molecular Weight412.39 g/mol
Exact Mass412.08
IUPAC Name1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]ethanone
SMILESCCS(=O)(=O)c1cc(C(C)=O)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C17H15F3N4O3S/c1-4-28(26,27)13-5-10(9(2)25)7-21-14(13)16-23-12-6-11(17(18,19)20)8-22-15(12)24(16)3/h5-8H,4H2,1-3H3
InChIKeyRJJWKUHQJNMAPP-UHFFFAOYSA-N
XLogP3.05
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]ethanone (CID 78324488) is 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]ethanone is CCS(=O)(=O)c1cc(C(C)=O)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C.
What is the InChIKey of 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]ethanone?
The InChIKey is RJJWKUHQJNMAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3S/c1-4-28(26,27)13-5-10(9(2)25)7-21-14(13)16-23-12-6-11(17(18,19)20)8-22-15(12)24(16)3/h5-8H,4H2,1-3H3.
What are the key properties of 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]ethanone?
1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]ethanone has a molecular weight of 412.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 78324488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).