2-ethyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid

C25H22F3N3O4S — CID 54498241

IUPAC2-ethyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCCc1cc2c(C)cc(C(=O)O)nc2n1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H22F3N3O4S/c1-3-18-13-20-15(2)12-22(24(32)33)29-23(20)31(18)14-16-8-10-17(11-9-16)19-6-4-5-7-21(19)30-36(34,35)25(26,27)28/h4-13,30H,3,14H2,1-2H3,(H,32,33)
InChIKeyYAPVTZDAUNYGBM-UHFFFAOYSA-N
MW517.53 g/mol
LogP5.58
Rot. Bonds7

About 2-ethyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid

2-ethyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid (PubChem CID 54498241) has the molecular formula C25H22F3N3O4S and a molecular weight of 517.53 g/mol. Its IUPAC name is 2-ethyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
PubChem CID54498241
Molecular FormulaC25H22F3N3O4S
Molecular Weight517.53 g/mol
Exact Mass517.13
IUPAC Name2-ethyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCCc1cc2c(C)cc(C(=O)O)nc2n1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H22F3N3O4S/c1-3-18-13-20-15(2)12-22(24(32)33)29-23(20)31(18)14-16-8-10-17(11-9-16)19-6-4-5-7-21(19)30-36(34,35)25(26,27)28/h4-13,30H,3,14H2,1-2H3,(H,32,33)
InChIKeyYAPVTZDAUNYGBM-UHFFFAOYSA-N
XLogP5.58
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The IUPAC name of 2-ethyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid (CID 54498241) is 2-ethyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The canonical SMILES for 2-ethyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid is CCc1cc2c(C)cc(C(=O)O)nc2n1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-ethyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The InChIKey is YAPVTZDAUNYGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4S/c1-3-18-13-20-15(2)12-22(24(32)33)29-23(20)31(18)14-16-8-10-17(11-9-16)19-6-4-5-7-21(19)30-36(34,35)25(26,27)28/h4-13,30H,3,14H2,1-2H3,(H,32,33).
What are the key properties of 2-ethyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid?
2-ethyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid has a molecular weight of 517.53 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 54498241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).