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

C20H17F3N4O2S — CID 154691004

IUPAC4-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)cnc3n2C)ncc2cc(C)ccc12
InChIInChI=1S/C20H17F3N4O2S/c1-4-30(28,29)17-14-6-5-11(2)7-12(14)9-24-16(17)19-26-15-8-13(20(21,22)23)10-25-18(15)27(19)3/h5-10H,4H2,1-3H3
InChIKeyYBNMJKRNIOZDSO-UHFFFAOYSA-N
MW434.44 g/mol
LogP4.30
Rot. Bonds3

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

4-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline (PubChem CID 154691004) has the molecular formula C20H17F3N4O2S and a molecular weight of 434.44 g/mol. Its IUPAC name is 4-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline.

Molecular Properties

Compound Name4-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
PubChem CID154691004
Molecular FormulaC20H17F3N4O2S
Molecular Weight434.44 g/mol
Exact Mass434.10
IUPAC Name4-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)cnc3n2C)ncc2cc(C)ccc12
InChIInChI=1S/C20H17F3N4O2S/c1-4-30(28,29)17-14-6-5-11(2)7-12(14)9-24-16(17)19-26-15-8-13(20(21,22)23)10-25-18(15)27(19)3/h5-10H,4H2,1-3H3
InChIKeyYBNMJKRNIOZDSO-UHFFFAOYSA-N
XLogP4.30
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The IUPAC name of 4-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline (CID 154691004) is 4-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline.
What is the SMILES notation for 4-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The canonical SMILES for 4-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline is CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)cnc3n2C)ncc2cc(C)ccc12.
What is the InChIKey of 4-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The InChIKey is YBNMJKRNIOZDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2S/c1-4-30(28,29)17-14-6-5-11(2)7-12(14)9-24-16(17)19-26-15-8-13(20(21,22)23)10-25-18(15)27(19)3/h5-10H,4H2,1-3H3.
What are the key properties of 4-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
4-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline has a molecular weight of 434.44 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline is sourced from PubChem (CID 154691004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).