N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2,4,6-trifluorophenoxy)phenyl]ethanesulfonamide

C22H18F3N3O4S — CID 71617458

IUPACN-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2,4,6-trifluorophenoxy)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2c(F)cc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C22H18F3N3O4S/c1-3-33(30,31)27-13-4-5-19(32-21-17(24)8-12(23)9-18(21)25)15(10-13)16-11-28(2)22(29)20-14(16)6-7-26-20/h4-11,26-27H,3H2,1-2H3
InChIKeyOUTUXJWUAZLJOK-UHFFFAOYSA-N
MW477.46 g/mol
LogP4.50
Rot. Bonds6

About N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2,4,6-trifluorophenoxy)phenyl]ethanesulfonamide

N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2,4,6-trifluorophenoxy)phenyl]ethanesulfonamide (PubChem CID 71617458) has the molecular formula C22H18F3N3O4S and a molecular weight of 477.46 g/mol. Its IUPAC name is N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2,4,6-trifluorophenoxy)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2,4,6-trifluorophenoxy)phenyl]ethanesulfonamide
PubChem CID71617458
Molecular FormulaC22H18F3N3O4S
Molecular Weight477.46 g/mol
Exact Mass477.10
IUPAC NameN-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2,4,6-trifluorophenoxy)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2c(F)cc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C22H18F3N3O4S/c1-3-33(30,31)27-13-4-5-19(32-21-17(24)8-12(23)9-18(21)25)15(10-13)16-11-28(2)22(29)20-14(16)6-7-26-20/h4-11,26-27H,3H2,1-2H3
InChIKeyOUTUXJWUAZLJOK-UHFFFAOYSA-N
XLogP4.50
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2,4,6-trifluorophenoxy)phenyl]ethanesulfonamide?
The IUPAC name of N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2,4,6-trifluorophenoxy)phenyl]ethanesulfonamide (CID 71617458) is N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2,4,6-trifluorophenoxy)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2,4,6-trifluorophenoxy)phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2,4,6-trifluorophenoxy)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2c(F)cc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.
What is the InChIKey of N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2,4,6-trifluorophenoxy)phenyl]ethanesulfonamide?
The InChIKey is OUTUXJWUAZLJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4S/c1-3-33(30,31)27-13-4-5-19(32-21-17(24)8-12(23)9-18(21)25)15(10-13)16-11-28(2)22(29)20-14(16)6-7-26-20/h4-11,26-27H,3H2,1-2H3.
What are the key properties of N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2,4,6-trifluorophenoxy)phenyl]ethanesulfonamide?
N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2,4,6-trifluorophenoxy)phenyl]ethanesulfonamide has a molecular weight of 477.46 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2,4,6-trifluorophenoxy)phenyl]ethanesulfonamide is sourced from PubChem (CID 71617458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).