4,7-bis(ethylsulfanyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline

C21H19F3N4S2 — CID 154691028

IUPAC4,7-bis(ethylsulfanyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
SMILESCCSc1ccc2c(SCC)c(-c3nc4cc(C(F)(F)F)cnc4n3C)ncc2c1
InChIInChI=1S/C21H19F3N4S2/c1-4-29-14-6-7-15-12(8-14)10-25-17(18(15)30-5-2)20-27-16-9-13(21(22,23)24)11-26-19(16)28(20)3/h6-11H,4-5H2,1-3H3
InChIKeyRJDGDASGVXKTTD-UHFFFAOYSA-N
MW448.54 g/mol
LogP6.43
Rot. Bonds5

About 4,7-bis(ethylsulfanyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline

4,7-bis(ethylsulfanyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline (PubChem CID 154691028) has the molecular formula C21H19F3N4S2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 4,7-bis(ethylsulfanyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline.

Molecular Properties

Compound Name4,7-bis(ethylsulfanyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
PubChem CID154691028
Molecular FormulaC21H19F3N4S2
Molecular Weight448.54 g/mol
Exact Mass448.10
IUPAC Name4,7-bis(ethylsulfanyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
SMILESCCSc1ccc2c(SCC)c(-c3nc4cc(C(F)(F)F)cnc4n3C)ncc2c1
InChIInChI=1S/C21H19F3N4S2/c1-4-29-14-6-7-15-12(8-14)10-25-17(18(15)30-5-2)20-27-16-9-13(21(22,23)24)11-26-19(16)28(20)3/h6-11H,4-5H2,1-3H3
InChIKeyRJDGDASGVXKTTD-UHFFFAOYSA-N
XLogP6.43
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,7-bis(ethylsulfanyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline with MolForge

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Related Compounds

2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 90275803
2-(5-ethyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 162488587
2-(6-bromo-3-ethylsulfanyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 122517166
2-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-methylimidazo[4,5-b]pyridine-6-thiol;2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridine-6-thiol
CID 160561559
2-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]acetic acid
CID 175052393
4-ethylsulfonyl-7-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
CID 154691043
2-(3,6-dimethyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 149142899
3-ethyl-2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 134524965
6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine
CID 118581459
N-amino-N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]methanimidamide
CID 162598679
2-(2-ethylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 155390432
2-methyl-2-[5-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]propanenitrile
CID 171789668

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(ethylsulfanyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The IUPAC name of 4,7-bis(ethylsulfanyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline (CID 154691028) is 4,7-bis(ethylsulfanyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline.
What is the SMILES notation for 4,7-bis(ethylsulfanyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The canonical SMILES for 4,7-bis(ethylsulfanyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline is CCSc1ccc2c(SCC)c(-c3nc4cc(C(F)(F)F)cnc4n3C)ncc2c1.
What is the InChIKey of 4,7-bis(ethylsulfanyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The InChIKey is RJDGDASGVXKTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4S2/c1-4-29-14-6-7-15-12(8-14)10-25-17(18(15)30-5-2)20-27-16-9-13(21(22,23)24)11-26-19(16)28(20)3/h6-11H,4-5H2,1-3H3.
What are the key properties of 4,7-bis(ethylsulfanyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
4,7-bis(ethylsulfanyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline has a molecular weight of 448.54 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(ethylsulfanyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline is sourced from PubChem (CID 154691028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).