5-ethyl-2-(3-ethylsulfanylnaphthalen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

C22H20F3N3OS — CID 122537287

IUPAC5-ethyl-2-(3-ethylsulfanylnaphthalen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc2ccccc2cc1-c1nc2cc(C(F)(F)F)n(CC)c(=O)c2n1C
InChIInChI=1S/C22H20F3N3OS/c1-4-28-18(22(23,24)25)12-16-19(21(28)29)27(3)20(26-16)15-10-13-8-6-7-9-14(13)11-17(15)30-5-2/h6-12H,4-5H2,1-3H3
InChIKeyDODAWNMZCVNILU-UHFFFAOYSA-N
MW431.48 g/mol
LogP5.71
Rot. Bonds4

About 5-ethyl-2-(3-ethylsulfanylnaphthalen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

5-ethyl-2-(3-ethylsulfanylnaphthalen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 122537287) has the molecular formula C22H20F3N3OS and a molecular weight of 431.48 g/mol. Its IUPAC name is 5-ethyl-2-(3-ethylsulfanylnaphthalen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name5-ethyl-2-(3-ethylsulfanylnaphthalen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID122537287
Molecular FormulaC22H20F3N3OS
Molecular Weight431.48 g/mol
Exact Mass431.13
IUPAC Name5-ethyl-2-(3-ethylsulfanylnaphthalen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc2ccccc2cc1-c1nc2cc(C(F)(F)F)n(CC)c(=O)c2n1C
InChIInChI=1S/C22H20F3N3OS/c1-4-28-18(22(23,24)25)12-16-19(21(28)29)27(3)20(26-16)15-10-13-8-6-7-9-14(13)11-17(15)30-5-2/h6-12H,4-5H2,1-3H3
InChIKeyDODAWNMZCVNILU-UHFFFAOYSA-N
XLogP5.71
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(3-ethylsulfanylnaphthalen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 5-ethyl-2-(3-ethylsulfanylnaphthalen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 122537287) is 5-ethyl-2-(3-ethylsulfanylnaphthalen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 5-ethyl-2-(3-ethylsulfanylnaphthalen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 5-ethyl-2-(3-ethylsulfanylnaphthalen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCSc1cc2ccccc2cc1-c1nc2cc(C(F)(F)F)n(CC)c(=O)c2n1C.
What is the InChIKey of 5-ethyl-2-(3-ethylsulfanylnaphthalen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is DODAWNMZCVNILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3OS/c1-4-28-18(22(23,24)25)12-16-19(21(28)29)27(3)20(26-16)15-10-13-8-6-7-9-14(13)11-17(15)30-5-2/h6-12H,4-5H2,1-3H3.
What are the key properties of 5-ethyl-2-(3-ethylsulfanylnaphthalen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
5-ethyl-2-(3-ethylsulfanylnaphthalen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 431.48 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(3-ethylsulfanylnaphthalen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 122537287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).