ethane;8-(4-ethylsulfanylisoquinolin-3-yl)-9-methyl-4-(trifluoromethyl)-3,7,9-triazatricyclo[4.3.1.01,6]deca-2,4,7-triene;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]cinnoline

C40H37F6N9O2S2 — CID 145301714

IUPACethane;8-(4-ethylsulfanylisoquinolin-3-yl)-9-methyl-4-(trifluoromethyl)-3,7,9-triazatricyclo[4.3.1.01,6]deca-2,4,7-triene;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]cinnoline
SMILESCC.CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2C)nnc2ccccc12.CCSc1c(C2=NC34C=C(C(F)(F)F)N=CC3(C4)N2C)ncc2ccccc12
InChIInChI=1S/C20H17F3N4S.C18H14F3N5O2S.C2H6/c1-3-28-16-13-7-5-4-6-12(13)9-24-15(16)17-26-18-8-14(20(21,22)23)25-11-19(18,10-18)27(17)2;1-3-29(27,28)16-10-6-4-5-7-11(10)24-25-15(16)17-23-12-8-14(18(19,20)21)22-9-13(12)26(17)2;1-2/h4-9,11H,3,10H2,1-2H3;4-9H,3H2,1-2H3;1-2H3
InChIKeyGPMLVMBIRAHFFB-UHFFFAOYSA-N
MW853.92 g/mol
LogP8.87
Rot. Bonds6

About ethane;8-(4-ethylsulfanylisoquinolin-3-yl)-9-methyl-4-(trifluoromethyl)-3,7,9-triazatricyclo[4.3.1.01,6]deca-2,4,7-triene;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]cinnoline

ethane;8-(4-ethylsulfanylisoquinolin-3-yl)-9-methyl-4-(trifluoromethyl)-3,7,9-triazatricyclo[4.3.1.01,6]deca-2,4,7-triene;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]cinnoline (PubChem CID 145301714) has the molecular formula C40H37F6N9O2S2 and a molecular weight of 853.92 g/mol. Its IUPAC name is ethane;8-(4-ethylsulfanylisoquinolin-3-yl)-9-methyl-4-(trifluoromethyl)-3,7,9-triazatricyclo[4.3.1.01,6]deca-2,4,7-triene;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]cinnoline.

Molecular Properties

Compound Nameethane;8-(4-ethylsulfanylisoquinolin-3-yl)-9-methyl-4-(trifluoromethyl)-3,7,9-triazatricyclo[4.3.1.01,6]deca-2,4,7-triene;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]cinnoline
PubChem CID145301714
Molecular FormulaC40H37F6N9O2S2
Molecular Weight853.92 g/mol
Exact Mass853.24
IUPAC Nameethane;8-(4-ethylsulfanylisoquinolin-3-yl)-9-methyl-4-(trifluoromethyl)-3,7,9-triazatricyclo[4.3.1.01,6]deca-2,4,7-triene;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]cinnoline
SMILESCC.CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2C)nnc2ccccc12.CCSc1c(C2=NC34C=C(C(F)(F)F)N=CC3(C4)N2C)ncc2ccccc12
InChIInChI=1S/C20H17F3N4S.C18H14F3N5O2S.C2H6/c1-3-28-16-13-7-5-4-6-12(13)9-24-15(16)17-26-18-8-14(20(21,22)23)25-11-19(18,10-18)27(17)2;1-3-29(27,28)16-10-6-4-5-7-11(10)24-25-15(16)17-23-12-8-14(18(19,20)21)22-9-13(12)26(17)2;1-2/h4-9,11H,3,10H2,1-2H3;4-9H,3H2,1-2H3;1-2H3
InChIKeyGPMLVMBIRAHFFB-UHFFFAOYSA-N
XLogP8.87
TPSA131.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.92
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze ethane;8-(4-ethylsulfanylisoquinolin-3-yl)-9-methyl-4-(trifluoromethyl)-3,7,9-triazatricyclo[4.3.1.01,6]deca-2,4,7-triene;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]cinnoline with MolForge

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Related Compounds

3-((3,4-Dimethylphenyl)sulfonyl)-5-(4-(pyridin-2-yl)piperazin-1-yl)-[1,2,3]triazolo[1,5-a]quinazoline
CID 18590459
7-[5-[[2-(Azetidin-1-yl)quinolin-7-yl]sulfonylmethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156296268
2-[3-Ethylsulfonyl-5-[2-(trifluoromethyl)phenyl]pyridin-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 118656803
2-[3-Ethylsulfonyl-5-(4-pyrazol-1-ylphenyl)pyridin-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 118656814
2-[5-(2-Ethylphenyl)-3-ethylsulfonylpyridin-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 118656820
5-Cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 121245097
6-[5-(3,5-Difluorophenyl)-3-ethylsulfonylpyridin-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 121290914
6-[3-Ethylsulfonyl-5-[4-(trifluoromethyl)phenyl]pyridin-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 121290916
6-[3-Ethylsulfonyl-5-(3-methylsulfanylphenyl)pyridin-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 121290918
3-Ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline
CID 121405254
5-Cyclopropyl-3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline
CID 121405279
3-Ethylsulfonyl-2-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]quinoline
CID 121460254

Frequently Asked Questions

What is the IUPAC name of ethane;8-(4-ethylsulfanylisoquinolin-3-yl)-9-methyl-4-(trifluoromethyl)-3,7,9-triazatricyclo[4.3.1.01,6]deca-2,4,7-triene;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]cinnoline?
The IUPAC name of ethane;8-(4-ethylsulfanylisoquinolin-3-yl)-9-methyl-4-(trifluoromethyl)-3,7,9-triazatricyclo[4.3.1.01,6]deca-2,4,7-triene;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]cinnoline (CID 145301714) is ethane;8-(4-ethylsulfanylisoquinolin-3-yl)-9-methyl-4-(trifluoromethyl)-3,7,9-triazatricyclo[4.3.1.01,6]deca-2,4,7-triene;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]cinnoline.
What is the SMILES notation for ethane;8-(4-ethylsulfanylisoquinolin-3-yl)-9-methyl-4-(trifluoromethyl)-3,7,9-triazatricyclo[4.3.1.01,6]deca-2,4,7-triene;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]cinnoline?
The canonical SMILES for ethane;8-(4-ethylsulfanylisoquinolin-3-yl)-9-methyl-4-(trifluoromethyl)-3,7,9-triazatricyclo[4.3.1.01,6]deca-2,4,7-triene;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]cinnoline is CC.CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2C)nnc2ccccc12.CCSc1c(C2=NC34C=C(C(F)(F)F)N=CC3(C4)N2C)ncc2ccccc12.
What is the InChIKey of ethane;8-(4-ethylsulfanylisoquinolin-3-yl)-9-methyl-4-(trifluoromethyl)-3,7,9-triazatricyclo[4.3.1.01,6]deca-2,4,7-triene;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]cinnoline?
The InChIKey is GPMLVMBIRAHFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4S.C18H14F3N5O2S.C2H6/c1-3-28-16-13-7-5-4-6-12(13)9-24-15(16)17-26-18-8-14(20(21,22)23)25-11-19(18,10-18)27(17)2;1-3-29(27,28)16-10-6-4-5-7-11(10)24-25-15(16)17-23-12-8-14(18(19,20)21)22-9-13(12)26(17)2;1-2/h4-9,11H,3,10H2,1-2H3;4-9H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;8-(4-ethylsulfanylisoquinolin-3-yl)-9-methyl-4-(trifluoromethyl)-3,7,9-triazatricyclo[4.3.1.01,6]deca-2,4,7-triene;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]cinnoline?
ethane;8-(4-ethylsulfanylisoquinolin-3-yl)-9-methyl-4-(trifluoromethyl)-3,7,9-triazatricyclo[4.3.1.01,6]deca-2,4,7-triene;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]cinnoline has a molecular weight of 853.92 g/mol, XLogP of 8.87, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-(4-ethylsulfanylisoquinolin-3-yl)-9-methyl-4-(trifluoromethyl)-3,7,9-triazatricyclo[4.3.1.01,6]deca-2,4,7-triene;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]cinnoline is sourced from PubChem (CID 145301714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).