4-[6-[3,5-dimethyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]benzonitrile

C23H18F3N5O3S — CID 118900947

IUPAC4-[6-[3,5-dimethyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]benzonitrile
SMILESCCS(=O)(=O)c1cc(-c2ccc(C#N)cc2)cnc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C23H18F3N5O3S/c1-4-35(33,34)17-9-15(14-7-5-13(11-27)6-8-14)12-28-19(17)21-29-16-10-18(23(24,25)26)30(2)22(32)20(16)31(21)3/h5-10,12H,4H2,1-3H3
InChIKeyNICHWWYTBIGBLP-UHFFFAOYSA-N
MW501.49 g/mol
LogP3.69
Rot. Bonds4

About 4-[6-[3,5-dimethyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]benzonitrile

4-[6-[3,5-dimethyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]benzonitrile (PubChem CID 118900947) has the molecular formula C23H18F3N5O3S and a molecular weight of 501.49 g/mol. Its IUPAC name is 4-[6-[3,5-dimethyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[6-[3,5-dimethyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]benzonitrile
PubChem CID118900947
Molecular FormulaC23H18F3N5O3S
Molecular Weight501.49 g/mol
Exact Mass501.11
IUPAC Name4-[6-[3,5-dimethyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]benzonitrile
SMILESCCS(=O)(=O)c1cc(-c2ccc(C#N)cc2)cnc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C23H18F3N5O3S/c1-4-35(33,34)17-9-15(14-7-5-13(11-27)6-8-14)12-28-19(17)21-29-16-10-18(23(24,25)26)30(2)22(32)20(16)31(21)3/h5-10,12H,4H2,1-3H3
InChIKeyNICHWWYTBIGBLP-UHFFFAOYSA-N
XLogP3.69
TPSA110.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3,5-dimethyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[6-[3,5-dimethyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]benzonitrile (CID 118900947) is 4-[6-[3,5-dimethyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[6-[3,5-dimethyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[6-[3,5-dimethyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]benzonitrile is CCS(=O)(=O)c1cc(-c2ccc(C#N)cc2)cnc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C.
What is the InChIKey of 4-[6-[3,5-dimethyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]benzonitrile?
The InChIKey is NICHWWYTBIGBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3S/c1-4-35(33,34)17-9-15(14-7-5-13(11-27)6-8-14)12-28-19(17)21-29-16-10-18(23(24,25)26)30(2)22(32)20(16)31(21)3/h5-10,12H,4H2,1-3H3.
What are the key properties of 4-[6-[3,5-dimethyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]benzonitrile?
4-[6-[3,5-dimethyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]benzonitrile has a molecular weight of 501.49 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3,5-dimethyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]benzonitrile is sourced from PubChem (CID 118900947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).