4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(3,3,3-trifluoropropyl)isoquinoline

C23H18F8N4O2S — CID 167374135

IUPAC4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(3,3,3-trifluoropropyl)isoquinoline
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)cnc3n2C)ncc2cc(CCC(F)(F)F)ccc12
InChIInChI=1S/C23H18F8N4O2S/c1-3-38(36,37)18-15-5-4-12(6-7-21(24,25)26)8-13(15)10-32-17(18)20-34-16-9-14(11-33-19(16)35(20)2)22(27,28)23(29,30)31/h4-5,8-11H,3,6-7H2,1-2H3
InChIKeyAHJROCWEKLWADJ-UHFFFAOYSA-N
MW566.47 g/mol
LogP6.13
Rot. Bonds6

About 4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(3,3,3-trifluoropropyl)isoquinoline

4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(3,3,3-trifluoropropyl)isoquinoline (PubChem CID 167374135) has the molecular formula C23H18F8N4O2S and a molecular weight of 566.47 g/mol. Its IUPAC name is 4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(3,3,3-trifluoropropyl)isoquinoline.

Molecular Properties

Compound Name4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(3,3,3-trifluoropropyl)isoquinoline
PubChem CID167374135
Molecular FormulaC23H18F8N4O2S
Molecular Weight566.47 g/mol
Exact Mass566.10
IUPAC Name4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(3,3,3-trifluoropropyl)isoquinoline
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)cnc3n2C)ncc2cc(CCC(F)(F)F)ccc12
InChIInChI=1S/C23H18F8N4O2S/c1-3-38(36,37)18-15-5-4-12(6-7-21(24,25)26)8-13(15)10-32-17(18)20-34-16-9-14(11-33-19(16)35(20)2)22(27,28)23(29,30)31/h4-5,8-11H,3,6-7H2,1-2H3
InChIKeyAHJROCWEKLWADJ-UHFFFAOYSA-N
XLogP6.13
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.47
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(3,3,3-trifluoropropyl)isoquinoline?
The IUPAC name of 4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(3,3,3-trifluoropropyl)isoquinoline (CID 167374135) is 4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(3,3,3-trifluoropropyl)isoquinoline.
What is the SMILES notation for 4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(3,3,3-trifluoropropyl)isoquinoline?
The canonical SMILES for 4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(3,3,3-trifluoropropyl)isoquinoline is CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)cnc3n2C)ncc2cc(CCC(F)(F)F)ccc12.
What is the InChIKey of 4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(3,3,3-trifluoropropyl)isoquinoline?
The InChIKey is AHJROCWEKLWADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F8N4O2S/c1-3-38(36,37)18-15-5-4-12(6-7-21(24,25)26)8-13(15)10-32-17(18)20-34-16-9-14(11-33-19(16)35(20)2)22(27,28)23(29,30)31/h4-5,8-11H,3,6-7H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(3,3,3-trifluoropropyl)isoquinoline?
4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(3,3,3-trifluoropropyl)isoquinoline has a molecular weight of 566.47 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(3,3,3-trifluoropropyl)isoquinoline is sourced from PubChem (CID 167374135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).