N,N-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanamine

C18H18F3N3O3S — CID 68827360

IUPACN,N-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanamine
SMILESCN(C)CCc1cn(S(=O)(=O)c2ccccc2OC(F)(F)F)c2ncccc12
InChIInChI=1S/C18H18F3N3O3S/c1-23(2)11-9-13-12-24(17-14(13)6-5-10-22-17)28(25,26)16-8-4-3-7-15(16)27-18(19,20)21/h3-8,10,12H,9,11H2,1-2H3
InChIKeyLWLRKNMUYOISQG-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.28
Rot. Bonds6

About N,N-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanamine

N,N-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanamine (PubChem CID 68827360) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is N,N-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanamine
PubChem CID68827360
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC NameN,N-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanamine
SMILESCN(C)CCc1cn(S(=O)(=O)c2ccccc2OC(F)(F)F)c2ncccc12
InChIInChI=1S/C18H18F3N3O3S/c1-23(2)11-9-13-12-24(17-14(13)6-5-10-22-17)28(25,26)16-8-4-3-7-15(16)27-18(19,20)21/h3-8,10,12H,9,11H2,1-2H3
InChIKeyLWLRKNMUYOISQG-UHFFFAOYSA-N
XLogP3.28
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanamine 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 N,N-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanamine (CID 68827360) is N,N-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanamine is CN(C)CCc1cn(S(=O)(=O)c2ccccc2OC(F)(F)F)c2ncccc12.
What is the InChIKey of N,N-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanamine?
The InChIKey is LWLRKNMUYOISQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c1-23(2)11-9-13-12-24(17-14(13)6-5-10-22-17)28(25,26)16-8-4-3-7-15(16)27-18(19,20)21/h3-8,10,12H,9,11H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanamine?
N,N-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanamine has a molecular weight of 413.42 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanamine is sourced from PubChem (CID 68827360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).