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

C19H15F3N4O2S — CID 135277920

IUPAC8-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)cnc3n2C)ccc2ccncc12
InChIInChI=1S/C19H15F3N4O2S/c1-3-29(27,28)16-13(5-4-11-6-7-23-10-14(11)16)17-25-15-8-12(19(20,21)22)9-24-18(15)26(17)2/h4-10H,3H2,1-2H3
InChIKeyLWEQDTUZSWVJBG-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.00
Rot. Bonds3

About 8-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline

8-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline (PubChem CID 135277920) has the molecular formula C19H15F3N4O2S and a molecular weight of 420.42 g/mol. Its IUPAC name is 8-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline.

Molecular Properties

Compound Name8-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
PubChem CID135277920
Molecular FormulaC19H15F3N4O2S
Molecular Weight420.42 g/mol
Exact Mass420.09
IUPAC Name8-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)cnc3n2C)ccc2ccncc12
InChIInChI=1S/C19H15F3N4O2S/c1-3-29(27,28)16-13(5-4-11-6-7-23-10-14(11)16)17-25-15-8-12(19(20,21)22)9-24-18(15)26(17)2/h4-10H,3H2,1-2H3
InChIKeyLWEQDTUZSWVJBG-UHFFFAOYSA-N
XLogP4.00
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The IUPAC name of 8-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline (CID 135277920) is 8-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline.
What is the SMILES notation for 8-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The canonical SMILES for 8-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline is CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)cnc3n2C)ccc2ccncc12.
What is the InChIKey of 8-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The InChIKey is LWEQDTUZSWVJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2S/c1-3-29(27,28)16-13(5-4-11-6-7-23-10-14(11)16)17-25-15-8-12(19(20,21)22)9-24-18(15)26(17)2/h4-10H,3H2,1-2H3.
What are the key properties of 8-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
8-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline has a molecular weight of 420.42 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline is sourced from PubChem (CID 135277920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).