4-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]benzonitrile

C21H15F3N6O2S — CID 121290948

IUPAC4-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]benzonitrile
SMILESCCS(=O)(=O)c1cc(-c2ccc(C#N)cc2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C21H15F3N6O2S/c1-3-33(31,32)16-8-14(13-6-4-12(10-25)5-7-13)11-26-18(16)20-27-15-9-17(21(22,23)24)28-29-19(15)30(20)2/h4-9,11H,3H2,1-2H3
InChIKeyIICNPRZGCUQKCC-UHFFFAOYSA-N
MW472.45 g/mol
LogP3.78
Rot. Bonds4

About 4-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]benzonitrile

4-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]benzonitrile (PubChem CID 121290948) has the molecular formula C21H15F3N6O2S and a molecular weight of 472.45 g/mol. Its IUPAC name is 4-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]benzonitrile
PubChem CID121290948
Molecular FormulaC21H15F3N6O2S
Molecular Weight472.45 g/mol
Exact Mass472.09
IUPAC Name4-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]benzonitrile
SMILESCCS(=O)(=O)c1cc(-c2ccc(C#N)cc2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C21H15F3N6O2S/c1-3-33(31,32)16-8-14(13-6-4-12(10-25)5-7-13)11-26-18(16)20-27-15-9-17(21(22,23)24)28-29-19(15)30(20)2/h4-9,11H,3H2,1-2H3
InChIKeyIICNPRZGCUQKCC-UHFFFAOYSA-N
XLogP3.78
TPSA114.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]benzonitrile (CID 121290948) is 4-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]benzonitrile is CCS(=O)(=O)c1cc(-c2ccc(C#N)cc2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of 4-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]benzonitrile?
The InChIKey is IICNPRZGCUQKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O2S/c1-3-33(31,32)16-8-14(13-6-4-12(10-25)5-7-13)11-26-18(16)20-27-15-9-17(21(22,23)24)28-29-19(15)30(20)2/h4-9,11H,3H2,1-2H3.
What are the key properties of 4-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]benzonitrile?
4-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]benzonitrile has a molecular weight of 472.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 121290948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).