2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one

C16H12F6N4O3S — CID 118865144

IUPAC2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)[nH]c(=O)c2n1C
InChIInChI=1S/C16H12F6N4O3S/c1-3-30(28,29)9-4-7(15(17,18)19)6-23-11(9)13-24-8-5-10(16(20,21)22)25-14(27)12(8)26(13)2/h4-6H,3H2,1-2H3,(H,25,27)
InChIKeyGXXLCBVSXXLHNU-UHFFFAOYSA-N
MW454.35 g/mol
LogP3.15
Rot. Bonds3

About 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one

2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one (PubChem CID 118865144) has the molecular formula C16H12F6N4O3S and a molecular weight of 454.35 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one
PubChem CID118865144
Molecular FormulaC16H12F6N4O3S
Molecular Weight454.35 g/mol
Exact Mass454.05
IUPAC Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)[nH]c(=O)c2n1C
InChIInChI=1S/C16H12F6N4O3S/c1-3-30(28,29)9-4-7(15(17,18)19)6-23-11(9)13-24-8-5-10(16(20,21)22)25-14(27)12(8)26(13)2/h4-6H,3H2,1-2H3,(H,25,27)
InChIKeyGXXLCBVSXXLHNU-UHFFFAOYSA-N
XLogP3.15
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 71765015
CID 71765015
CID 71765014
CID 71765014
CID 71726744
CID 71726744
CID 71728053
CID 71728053
CID 71728057
CID 71728057
CID 71728280
CID 71728280
CID 89793527
CID 89793527
CID 118160934
CID 118160934
CID 118160945
CID 118160945
CID 118160948
CID 118160948
CID 118193541
CID 118193541
CID 70685066
CID 70685066

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one (CID 118865144) is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)[nH]c(=O)c2n1C.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one?
The InChIKey is GXXLCBVSXXLHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N4O3S/c1-3-30(28,29)9-4-7(15(17,18)19)6-23-11(9)13-24-8-5-10(16(20,21)22)25-14(27)12(8)26(13)2/h4-6H,3H2,1-2H3,(H,25,27).
What are the key properties of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one?
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one has a molecular weight of 454.35 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 118865144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).