2-[2-ethylsulfinyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

C24H19F6N3O2S — CID 118900948

IUPAC2-[2-ethylsulfinyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C24H19F6N3O2S/c1-4-36(35)18-11-14(13-5-8-15(9-6-13)23(25,26)27)7-10-16(18)21-31-17-12-19(24(28,29)30)32(2)22(34)20(17)33(21)3/h5-12H,4H2,1-3H3
InChIKeyGMUGHRMZBXGVID-UHFFFAOYSA-N
MW527.49 g/mol
LogP5.77
Rot. Bonds4

About 2-[2-ethylsulfinyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

2-[2-ethylsulfinyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 118900948) has the molecular formula C24H19F6N3O2S and a molecular weight of 527.49 g/mol. Its IUPAC name is 2-[2-ethylsulfinyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-[2-ethylsulfinyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID118900948
Molecular FormulaC24H19F6N3O2S
Molecular Weight527.49 g/mol
Exact Mass527.11
IUPAC Name2-[2-ethylsulfinyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C24H19F6N3O2S/c1-4-36(35)18-11-14(13-5-8-15(9-6-13)23(25,26)27)7-10-16(18)21-31-17-12-19(24(28,29)30)32(2)22(34)20(17)33(21)3/h5-12H,4H2,1-3H3
InChIKeyGMUGHRMZBXGVID-UHFFFAOYSA-N
XLogP5.77
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.49
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethylsulfinyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-[2-ethylsulfinyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 118900948) is 2-[2-ethylsulfinyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-[2-ethylsulfinyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-[2-ethylsulfinyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCS(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C.
What is the InChIKey of 2-[2-ethylsulfinyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is GMUGHRMZBXGVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N3O2S/c1-4-36(35)18-11-14(13-5-8-15(9-6-13)23(25,26)27)7-10-16(18)21-31-17-12-19(24(28,29)30)32(2)22(34)20(17)33(21)3/h5-12H,4H2,1-3H3.
What are the key properties of 2-[2-ethylsulfinyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
2-[2-ethylsulfinyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 527.49 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylsulfinyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 118900948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).